2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid

C20H20N6O6 — CID 135887126

IUPAC2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-12(9-23-16)22-8-10-1-3-11(4-2-10)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)
InChIKeyAYDSBKMPDDZABS-UHFFFAOYSA-N
MW440.42 g/mol
LogP0.56
Rot. Bonds9

About 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid

2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 135887126) has the molecular formula C20H20N6O6 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
PubChem CID135887126
Molecular FormulaC20H20N6O6
Molecular Weight440.42 g/mol
Exact Mass440.14
IUPAC Name2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-12(9-23-16)22-8-10-1-3-11(4-2-10)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)
InChIKeyAYDSBKMPDDZABS-UHFFFAOYSA-N
XLogP0.56
TPSA200.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid (CID 135887126) is 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid is Nc1nc2ncc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The InChIKey is AYDSBKMPDDZABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-12(9-23-16)22-8-10-1-3-11(4-2-10)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30).
What are the key properties of 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 440.42 g/mol, XLogP of 0.56, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135887126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).