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

C30H28N8O2S — CID 144824715

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

3-amino-1-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide (PubChem CID 144824715) has the molecular formula C30H28N8O2S and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
• PubChem CID: 144824715
• Molecular Formula: C30H28N8O2S
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.21
• IUPAC Name: 3-amino-1-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
• SMILES: C=CCNc1c(C(=O)NC(C)c2nc3cccc(C#Cc4cnc(C)s4)c3c(=O)n2-c2ccccc2)c(N)nn1C
• InChI: InChI=1S/C30H28N8O2S/c1-5-16-32-28-25(26(31)36-37(28)4)29(39)34-18(2)27-35-23-13-9-10-20(14-15-22-17-33-19(3)41-22)24(23)30(40)38(27)21-11-7-6-8-12-21/h5-13,17-18,32H,1,16H2,2-4H3,(H2,31,36)(H,34,39)
• InChIKey: LHTCFDVCTJAOFE-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 132.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-amino-1-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide (CID 144824715) is 3-amino-1-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide.

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

The canonical SMILES for 3-amino-1-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide is C=CCNc1c(C(=O)NC(C)c2nc3cccc(C#Cc4cnc(C)s4)c3c(=O)n2-c2ccccc2)c(N)nn1C.

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

The InChIKey is LHTCFDVCTJAOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2S/c1-5-16-32-28-25(26(31)36-37(28)4)29(39)34-18(2)27-35-23-13-9-10-20(14-15-22-17-33-19(3)41-22)24(23)30(40)38(27)21-11-7-6-8-12-21/h5-13,17-18,32H,1,16H2,2-4H3,(H2,31,36)(H,34,39).

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

3-amino-1-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 144824715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).