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

C21H22N6O6 — CID 135887127

IUPAC2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid
SMILESCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C21H22N6O6/c1-27(13-8-14-17(23-9-13)25-21(22)26-19(14)31)10-11-2-4-12(5-3-11)18(30)24-15(20(32)33)6-7-16(28)29/h2-5,8-9,15H,6-7,10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,23,25,26,31)
InChIKeyVMGSYFSQLSPXQM-UHFFFAOYSA-N
MW454.44 g/mol
LogP0.58
Rot. Bonds9

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

2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 135887127) has the molecular formula C21H22N6O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid
PubChem CID135887127
Molecular FormulaC21H22N6O6
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid
SMILESCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C21H22N6O6/c1-27(13-8-14-17(23-9-13)25-21(22)26-19(14)31)10-11-2-4-12(5-3-11)18(30)24-15(20(32)33)6-7-16(28)29/h2-5,8-9,15H,6-7,10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,23,25,26,31)
InChIKeyVMGSYFSQLSPXQM-UHFFFAOYSA-N
XLogP0.58
TPSA191.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 50.58
H-Bond Donors ≤ 55
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)-methylamino]methyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid (CID 135887127) is 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]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)-methylamino]methyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid is CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)[nH]c(=O)c2c1.
What is the InChIKey of 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid?
The InChIKey is VMGSYFSQLSPXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O6/c1-27(13-8-14-17(23-9-13)25-21(22)26-19(14)31)10-11-2-4-12(5-3-11)18(30)24-15(20(32)33)6-7-16(28)29/h2-5,8-9,15H,6-7,10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,23,25,26,31).
What are the key properties of 2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid?
2-[[4-[[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)-methylamino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 454.44 g/mol, XLogP of 0.58, 9 rotatable bonds, 5 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)-methylamino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135887127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).