4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide

C25H25N9O3 — CID 135855757

IUPAC4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide
SMILESC#CCN(Cc1ccc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C25H25N9O3/c1-5-12-34(17-9-7-16(8-10-17)20(35)27-24-30-32-33-31-24)14-15-6-11-19-18(13-15)21(36)28-23(26-19)29-22(37)25(2,3)4/h1,6-11,13H,12,14H2,2-4H3,(H2,26,28,29,36,37)(H2,27,30,31,32,33,35)
InChIKeyVGLRPJPBWHEIAV-UHFFFAOYSA-N
MW499.54 g/mol
LogP2.31
Rot. Bonds7

About 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide

4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 135855757) has the molecular formula C25H25N9O3 and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID135855757
Molecular FormulaC25H25N9O3
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide
SMILESC#CCN(Cc1ccc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C25H25N9O3/c1-5-12-34(17-9-7-16(8-10-17)20(35)27-24-30-32-33-31-24)14-15-6-11-19-18(13-15)21(36)28-23(26-19)29-22(37)25(2,3)4/h1,6-11,13H,12,14H2,2-4H3,(H2,26,28,29,36,37)(H2,27,30,31,32,33,35)
InChIKeyVGLRPJPBWHEIAV-UHFFFAOYSA-N
XLogP2.31
TPSA161.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide (CID 135855757) is 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide is C#CCN(Cc1ccc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VGLRPJPBWHEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O3/c1-5-12-34(17-9-7-16(8-10-17)20(35)27-24-30-32-33-31-24)14-15-6-11-19-18(13-15)21(36)28-23(26-19)29-22(37)25(2,3)4/h1,6-11,13H,12,14H2,2-4H3,(H2,26,28,29,36,37)(H2,27,30,31,32,33,35).
What are the key properties of 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide?
4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 499.54 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 135855757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).