Basic information
- Standard SMILES
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21- InChIKey
ZIQFYVPVJZEOFS-UHFFFAOYSA-N- Molecular formula
- C21H16Cl2N4O2
- Average molar mass
- 427.3 g/mol
- Monoisotopic mass
- 426.06503111
Names & identifiers
- Preferred name
- PD-166326
- IUPAC
- 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
- English name
- PD 166326
- Molecular formula
- C21H16Cl2N4O2
- Molecular weight
- 427.28
Names & synonyms
185039-91-2PD-1663260H77F2T4U3Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-2-((3-(hydroxymethyl)phenyl)amino)-8-methyl-RefChem:858789PD166326Pd 1663266-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one6-(2,6-dichlorophenyl)-2-((3-(hydroxymethyl)phenyl)amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one6-(2,6-Dichlorophenyl)-2-[[3-(hydroxymethyl)phenyl]amino]-8-methyl-pyrido[2,3-d]pyrimidin-7(8H)-oneUNII-0H77F2T4U3
Show more names
PD166326 >=98% (HPLC)6-(2,6-Dichloro-phenyl)-2-(3-hydroxyMethyl-phenylaMino)-8-Methyl-8H-pyrido[2,3-d]pyriMidin-7-onePyrido[2,3-d]pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-2-[[3-(hydroxymethyl)phenyl]amino]-8-methyl-
ZIQFYVPVJZEOFS-UHFFFAOYSA-NSCHEMBL256710C21H16Cl2N4O2BDBM3085CHEMBL327127orb1704885SCHEMBL29658884SCHEMBL29931141
Database identifiers
- CAS
185039-91-2- PubChem CID
- 447700
- DTXSID
DTXSID301356932- ChEMBL
CHEMBL327127- UNII
- 0H77F2T4U3
- Nikkaji
- J1.012.561H
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 624
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 646.3 · 646.3±65.0 °C(Predicted)
- Density
- 1.475 · 1.475±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 25 mg/ml · ≤25mg/ml in DMSO;25mg/ml in dimethyl formamide
- form
- crystalline solid
- pka
- 14.29 · 14.29±0.10(Predicted)
- color
- White to off-white
- InChI
- 1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
- InChIKey
- ZIQFYVPVJZEOFS-UHFFFAOYSA-N
- SMILES
- O=C1N(C)C2=C(C=NC(NC3=CC=CC(CO)=C3)=N2)C=C1C4=C(Cl)C=CC=C4Cl
- FDA UNII
- 0 H77F2T4U3 · 0H77F2T4U3
- UNSPSC Code
- 41105101 · 41105101
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesPD166326 is a pyridopyrimidine-type inhibitor of receptor tyrosine kinases, with IC50s of 6 nM and 8 nM for Src and Abl, respectively. PD166326 exhibits antileukemic activity[1][2].
Suppliers10 total
MedBio脉铂医药021-69568360 18916172912 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Related reactions
2 records
Linked notes
Loading…