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

C21H23N7O5 — CID 14077668

IUPAC2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc2nc(N)nc(N)c2cc1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H23N7O5/c1-10-12(8-14-17(22)27-21(23)28-18(14)25-10)9-24-13-4-2-11(3-5-13)19(31)26-15(20(32)33)6-7-16(29)30/h2-5,8,15,24H,6-7,9H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)
InChIKeyQGMRDFWXSGQBNZ-UHFFFAOYSA-N
MW453.46 g/mol
LogP1.16
Rot. Bonds9

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

2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14077668) has the molecular formula C21H23N7O5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID14077668
Molecular FormulaC21H23N7O5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc2nc(N)nc(N)c2cc1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H23N7O5/c1-10-12(8-14-17(22)27-21(23)28-18(14)25-10)9-24-13-4-2-11(3-5-13)19(31)26-15(20(32)33)6-7-16(29)30/h2-5,8,15,24H,6-7,9H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)
InChIKeyQGMRDFWXSGQBNZ-UHFFFAOYSA-N
XLogP1.16
TPSA206.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 51.16
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-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 14077668) is 2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is Cc1nc2nc(N)nc(N)c2cc1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is QGMRDFWXSGQBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O5/c1-10-12(8-14-17(22)27-21(23)28-18(14)25-10)9-24-13-4-2-11(3-5-13)19(31)26-15(20(32)33)6-7-16(29)30/h2-5,8,15,24H,6-7,9H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28).
What are the key properties of 2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2,4-diamino-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 453.46 g/mol, XLogP of 1.16, 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-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14077668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).