5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid

C20H24N8O3 — CID 10070986

IUPAC5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C20H24N8O3/c21-9-1-2-15(19(30)31)26-18(29)11-3-5-12(6-4-11)24-10-13-7-8-14-16(25-13)17(22)28-20(23)27-14/h3-8,15,24H,1-2,9-10,21H2,(H,26,29)(H,30,31)(H4,22,23,27,28)
InChIKeyDMZXWJBUCKJAOR-UHFFFAOYSA-N
MW424.47 g/mol
LogP0.72
Rot. Bonds9

About 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid

5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid (PubChem CID 10070986) has the molecular formula C20H24N8O3 and a molecular weight of 424.47 g/mol. Its IUPAC name is 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid
PubChem CID10070986
Molecular FormulaC20H24N8O3
Molecular Weight424.47 g/mol
Exact Mass424.20
IUPAC Name5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C20H24N8O3/c21-9-1-2-15(19(30)31)26-18(29)11-3-5-12(6-4-11)24-10-13-7-8-14-16(25-13)17(22)28-20(23)27-14/h3-8,15,24H,1-2,9-10,21H2,(H,26,29)(H,30,31)(H4,22,23,27,28)
InChIKeyDMZXWJBUCKJAOR-UHFFFAOYSA-N
XLogP0.72
TPSA195.16 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 50.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The IUPAC name of 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid (CID 10070986) is 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid is NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(=O)O.
What is the InChIKey of 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The InChIKey is DMZXWJBUCKJAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O3/c21-9-1-2-15(19(30)31)26-18(29)11-3-5-12(6-4-11)24-10-13-7-8-14-16(25-13)17(22)28-20(23)27-14/h3-8,15,24H,1-2,9-10,21H2,(H,26,29)(H,30,31)(H4,22,23,27,28).
What are the key properties of 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid has a molecular weight of 424.47 g/mol, XLogP of 0.72, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 10070986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).