5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid

C21H25N7O3 — CID 14840943

IUPAC5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O
InChIInChI=1S/C21H25N7O3/c22-9-1-2-17(20(30)31)26-19(29)13-4-6-14(7-5-13)25-11-12-3-8-16-15(10-12)18(23)28-21(24)27-16/h3-8,10,17,25H,1-2,9,11,22H2,(H,26,29)(H,30,31)(H4,23,24,27,28)
InChIKeyIRHSSVBYQYDYBX-UHFFFAOYSA-N
MW423.48 g/mol
LogP1.33
Rot. Bonds9

About 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid

5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid (PubChem CID 14840943) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid
PubChem CID14840943
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O
InChIInChI=1S/C21H25N7O3/c22-9-1-2-17(20(30)31)26-19(29)13-4-6-14(7-5-13)25-11-12-3-8-16-15(10-12)18(23)28-21(24)27-16/h3-8,10,17,25H,1-2,9,11,22H2,(H,26,29)(H,30,31)(H4,23,24,27,28)
InChIKeyIRHSSVBYQYDYBX-UHFFFAOYSA-N
XLogP1.33
TPSA182.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The IUPAC name of 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid (CID 14840943) is 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid is NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O.
What is the InChIKey of 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The InChIKey is IRHSSVBYQYDYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c22-9-1-2-17(20(30)31)26-19(29)13-4-6-14(7-5-13)25-11-12-3-8-16-15(10-12)18(23)28-21(24)27-16/h3-8,10,17,25H,1-2,9,11,22H2,(H,26,29)(H,30,31)(H4,23,24,27,28).
What are the key properties of 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid has a molecular weight of 423.48 g/mol, XLogP of 1.33, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 14840943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).