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Basic information
- CAS
1044272-57-2- Standard SMILES
CC(C)N1CC(=O)N(C)c2cnc(Nc3cc(NC(=O)NCCCl)cc(S(C)(=O)=O)c3)nc21- InChIKey
NOWOACIATXQYFL-UHFFFAOYSA-N- Molecular formula
- C20H26ClN7O4S
- Average molar mass
- 496 g/mol
- Monoisotopic mass
- 495.1455512
Names & identifiers
- Preferred name
- 1-(2-Chloro-ethyl)-3-[3-(8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydro-pteridin-2-ylamino)-5-methylsulfonyl-phenyl]urea
- IUPAC
- 1-(2-chloroethyl)-3-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-methylsulfonylphenyl]urea
Names & synonyms
SCHEMBL2875046NOWOACIATXQYFL-UHFFFAOYSA-NDTXSID2011033321-(2-chloro-ethyl)-3-[3-(8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydro-pteridin-2-ylamino)-5-methylsulfonyl-phenyl]urea1044272-57-2N-(2-Chloroethyl)-Na(2)-[3-(methylsulfonyl)-5-[[5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]phenyl]urea
Database identifiers
- CAS
1044272-57-2- PubChem CID
- 59286142
- DTXSID
DTXSID201103332
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 809
Related reactions
2 records
Compound notes
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