3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

C29H29N7O2 — CID 144927172

About 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (PubChem CID 144927172) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• PubChem CID: 144927172
• Molecular Formula: C29H29N7O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.24
• IUPAC Name: 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• SMILES: C=C/C=N\c1c(C(=O)NC(C)c2nc3cccc(C#CC(C)C)c3c(=O)n2-c2ccccc2)c(N)nn1C
• InChI: InChI=1S/C29H29N7O2/c1-6-17-31-27-24(25(30)34-35(27)5)28(37)32-19(4)26-33-22-14-10-11-20(16-15-18(2)3)23(22)29(38)36(26)21-12-8-7-9-13-21/h6-14,17-19H,1H2,2-5H3,(H2,30,34)(H,32,37)/b31-17-
• InChIKey: VGTHYZUYYZHLIK-LJUMEUDFSA-N
• XLogP: 4.09
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The IUPAC name of 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (CID 144927172) is 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

What is the SMILES notation for 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The canonical SMILES for 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is C=C/C=N\c1c(C(=O)NC(C)c2nc3cccc(C#CC(C)C)c3c(=O)n2-c2ccccc2)c(N)nn1C.

What is the InChIKey of 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The InChIKey is VGTHYZUYYZHLIK-LJUMEUDFSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-6-17-31-27-24(25(30)34-35(27)5)28(37)32-19(4)26-33-22-14-10-11-20(16-15-18(2)3)23(22)29(38)36(26)21-12-8-7-9-13-21/h6-14,17-19H,1H2,2-5H3,(H2,30,34)(H,32,37)/b31-17-.

What are the key properties of 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-N-[1-[5-(3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is sourced from PubChem (CID 144927172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).