Basic information
- CAS
680622-70-2- Standard SMILES
Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2nc[nH]c2n1- InChIKey
AQFWAWXGBQPBIA-UHFFFAOYSA-N- Molecular formula
- C15H13F3N6O2
- Average molar mass
- 366.3 g/mol
- Monoisotopic mass
- 366.10520816
Names & identifiers
- Preferred name
- O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine
- IUPAC
- N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
- English name
- O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine
- Molecular formula
- C15H13F3N6O2
- Molecular weight
- 366.3
Names & synonyms
PIN1 inhibitor API-1680622-70-2O6-[4-(Trifluoroacetamidomethyl)benzyl]guanineCHEMBL5427982N-(4-(((2-Amino-1H-purin-6-yl)oxy)methyl)benzyl)-2,2,2-trifluoroacetamideAQFWAWXGBQPBIA-UHFFFAOYSA-NN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamideorb1217737orb1307873SCHEMBL2775958SCHEMBL3425790SCHEMBL29795745
Show more names
PIN1 inhibitor API-1 ，S6893PIN1 inhibitor API-1, 10 mM in DMSON-[4-(2-Amino-9H-purin-6-yloxymethyl)-benzyl]-2,2,2-trifluoroacetamideAcetamide, N-[[4-[[(2-amino-1H-purin-6-yl)oxy]methyl]phenyl]methyl]-2,2,2-trifluoro-Inhibitor,MicroRNA,PIN1 inhibitor API 1,PIN1 inhibitor API-1,PIN1 inhibitor API1,inhibit,PIN-1 inhibitor API-1,miRNA
DTXSID40652683C15H13F3N6O2EX-A5656BDBM50618848MFCD09841373s6893AKOS030242660AKOS040742420
Database identifiers
- CAS
680622-70-2- PubChem CID
- 29987694
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 486
Physicochemical properties
- Melting point
- 211 · 211-213C
- Density
- 1.525 · 1.525±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.52 · 9.52±0.10(Predicted)
- color
- White to Off-White
Chemistry & industry
Applications
UsesO6-[4-(Trifluoroacetamidomethyl)benzyl]guanine (cas# 680622-70-2) is a specific Pin1 (peptidyl-prolyl cis-trans isomerase NIMA-interacting 1) inhibitor.
Suppliers27 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
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BOC Sciences1-631-485-4226; 16314854226 · [email protected]
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Related reactions
1 records
Compound notes
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