2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid

C20H20N6O6S — CID 5384581

IUPAC2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(=O)c(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIInChI=1S/C20H20N6O6S/c21-16-14-15(29)10(7-23-17(14)26-20(22)25-16)8-33-11-3-1-9(2-4-11)18(30)24-12(19(31)32)5-6-13(27)28/h1-4,7,12H,5-6,8H2,(H,24,30)(H,27,28)(H,31,32)(H5,21,22,23,25,26,29)
InChIKeyMBVNASXAPFZLTK-UHFFFAOYSA-N
MW472.48 g/mol
LogP0.82
Rot. Bonds9

About 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid

2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid (PubChem CID 5384581) has the molecular formula C20H20N6O6S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid
PubChem CID5384581
Molecular FormulaC20H20N6O6S
Molecular Weight472.48 g/mol
Exact Mass472.12
IUPAC Name2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(=O)c(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIInChI=1S/C20H20N6O6S/c21-16-14-15(29)10(7-23-17(14)26-20(22)25-16)8-33-11-3-1-9(2-4-11)18(30)24-12(19(31)32)5-6-13(27)28/h1-4,7,12H,5-6,8H2,(H,24,30)(H,27,28)(H,31,32)(H5,21,22,23,25,26,29)
InChIKeyMBVNASXAPFZLTK-UHFFFAOYSA-N
XLogP0.82
TPSA214.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 50.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849024
(2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid
CID 54117554
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid
CID 67756759
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 139621876
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
D-Pemetrexed Hydrate
CID 137190285
(2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 18655442
disodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;hydride
CID 173109828
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid
CID 58317740
2-[[4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171369709
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 167287835
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135877968

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid (CID 5384581) is 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2c(=O)c(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2n1.
What is the InChIKey of 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid?
The InChIKey is MBVNASXAPFZLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O6S/c21-16-14-15(29)10(7-23-17(14)26-20(22)25-16)8-33-11-3-1-9(2-4-11)18(30)24-12(19(31)32)5-6-13(27)28/h1-4,7,12H,5-6,8H2,(H,24,30)(H,27,28)(H,31,32)(H5,21,22,23,25,26,29).
What are the key properties of 2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid?
2-[[4-[(2,4-diamino-5-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid has a molecular weight of 472.48 g/mol, XLogP of 0.82, 9 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-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 5384581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).