2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C27H27N7O5 — CID 14077674

IUPAC2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(-c2ccccc2)nc2nc(N)nc(N)c12
InChIInChI=1S/C27H27N7O5/c1-14-18(22(15-5-3-2-4-6-15)32-24-21(14)23(28)33-27(29)34-24)13-30-17-9-7-16(8-10-17)25(37)31-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,28,29,32,33,34)
InChIKeyZYIAGSTUTOMANQ-UHFFFAOYSA-N
MW529.56 g/mol
LogP2.82
Rot. Bonds10

About 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14077674) has the molecular formula C27H27N7O5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID14077674
Molecular FormulaC27H27N7O5
Molecular Weight529.56 g/mol
Exact Mass529.21
IUPAC Name2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(-c2ccccc2)nc2nc(N)nc(N)c12
InChIInChI=1S/C27H27N7O5/c1-14-18(22(15-5-3-2-4-6-15)32-24-21(14)23(28)33-27(29)34-24)13-30-17-9-7-16(8-10-17)25(37)31-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,28,29,32,33,34)
InChIKeyZYIAGSTUTOMANQ-UHFFFAOYSA-N
XLogP2.82
TPSA206.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 14077674) is 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is Cc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(-c2ccccc2)nc2nc(N)nc(N)c12.
What is the InChIKey of 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is ZYIAGSTUTOMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O5/c1-14-18(22(15-5-3-2-4-6-15)32-24-21(14)23(28)33-27(29)34-24)13-30-17-9-7-16(8-10-17)25(37)31-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,28,29,32,33,34).
What are the key properties of 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 529.56 g/mol, XLogP of 2.82, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diamino-5-methyl-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14077674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).