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

C26H25N7O5 — CID 14077670

IUPAC2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c(-c3ccccc3)nc2n1
InChIInChI=1S/C26H25N7O5/c27-22-18-12-16(21(14-4-2-1-3-5-14)31-23(18)33-26(28)32-22)13-29-17-8-6-15(7-9-17)24(36)30-19(25(37)38)10-11-20(34)35/h1-9,12,19,29H,10-11,13H2,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,31,32,33)
InChIKeyLHPPOXMPOROEBX-UHFFFAOYSA-N
MW515.53 g/mol
LogP2.52
Rot. Bonds10

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

2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14077670) has the molecular formula C26H25N7O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID14077670
Molecular FormulaC26H25N7O5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Name2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c(-c3ccccc3)nc2n1
InChIInChI=1S/C26H25N7O5/c27-22-18-12-16(21(14-4-2-1-3-5-14)31-23(18)33-26(28)32-22)13-29-17-8-6-15(7-9-17)24(36)30-19(25(37)38)10-11-20(34)35/h1-9,12,19,29H,10-11,13H2,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,31,32,33)
InChIKeyLHPPOXMPOROEBX-UHFFFAOYSA-N
XLogP2.52
TPSA206.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(2,4-diamino-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-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 14077670) is 2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c(-c3ccccc3)nc2n1.
What is the InChIKey of 2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is LHPPOXMPOROEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O5/c27-22-18-12-16(21(14-4-2-1-3-5-14)31-23(18)33-26(28)32-22)13-29-17-8-6-15(7-9-17)24(36)30-19(25(37)38)10-11-20(34)35/h1-9,12,19,29H,10-11,13H2,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,31,32,33).
What are the key properties of 2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2,4-diamino-7-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 515.53 g/mol, XLogP of 2.52, 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-phenylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14077670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).