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

C27H27N7O5 — CID 14077676

IUPAC2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc2nc(N)nc(N)c2c(-c2ccccc2)c1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H27N7O5/c1-14-18(21(15-5-3-2-4-6-15)22-23(28)33-27(29)34-24(22)31-14)13-30-17-9-7-16(8-10-17)25(37)32-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H4,28,29,31,33,34)
InChIKeyAXZKQCJRVVDKLW-UHFFFAOYSA-N
MW529.56 g/mol
LogP2.82
Rot. Bonds10

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

2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14077676) has the molecular formula C27H27N7O5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID14077676
Molecular FormulaC27H27N7O5
Molecular Weight529.56 g/mol
Exact Mass529.21
IUPAC Name2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc2nc(N)nc(N)c2c(-c2ccccc2)c1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H27N7O5/c1-14-18(21(15-5-3-2-4-6-15)22-23(28)33-27(29)34-24(22)31-14)13-30-17-9-7-16(8-10-17)25(37)32-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H4,28,29,31,33,34)
InChIKeyAXZKQCJRVVDKLW-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 14077676) is 2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is Cc1nc2nc(N)nc(N)c2c(-c2ccccc2)c1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is AXZKQCJRVVDKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O5/c1-14-18(21(15-5-3-2-4-6-15)22-23(28)33-27(29)34-24(22)31-14)13-30-17-9-7-16(8-10-17)25(37)32-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H4,28,29,31,33,34).
What are the key properties of 2-[[4-[(2,4-diamino-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2,4-diamino-7-methyl-5-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-7-methyl-5-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14077676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).