3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide

C31H28N8O3 — CID 144824505

About 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide

3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide (PubChem CID 144824505) has the molecular formula C31H28N8O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
• PubChem CID: 144824505
• Molecular Formula: C31H28N8O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
• SMILES: C=CCNc1c(C(=O)NC(C)c2nc3cccc(C#Cc4cc[nH]c(=O)c4)c3c(=O)n2-c2ccccc2)c(N)nn1C
• InChI: InChI=1S/C31H28N8O3/c1-4-16-34-29-26(27(32)37-38(29)3)30(41)35-19(2)28-36-23-12-8-9-21(14-13-20-15-17-33-24(40)18-20)25(23)31(42)39(28)22-10-6-5-7-11-22/h4-12,15,17-19,34H,1,16H2,2-3H3,(H2,32,37)(H,33,40)(H,35,41)
• InChIKey: OFHNFFVPVPRNDW-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 152.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide (CID 144824505) is 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide is C=CCNc1c(C(=O)NC(C)c2nc3cccc(C#Cc4cc[nH]c(=O)c4)c3c(=O)n2-c2ccccc2)c(N)nn1C.

What is the InChIKey of 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The InChIKey is OFHNFFVPVPRNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O3/c1-4-16-34-29-26(27(32)37-38(29)3)30(41)35-19(2)28-36-23-12-8-9-21(14-13-20-15-17-33-24(40)18-20)25(23)31(42)39(28)22-10-6-5-7-11-22/h4-12,15,17-19,34H,1,16H2,2-3H3,(H2,32,37)(H,33,40)(H,35,41).

What are the key properties of 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide has a molecular weight of 560.62 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 144824505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).