3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

C32H27N7O2 — CID 144926618

About 3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (PubChem CID 144926618) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• PubChem CID: 144926618
• Molecular Formula: C32H27N7O2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.22
• IUPAC Name: 3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
• SMILES: C=C/C=N\c1c(C(=O)NC(C)c2nc3cccc(C#Cc4ccccc4)c3c(=O)n2-c2ccccc2)c(N)nn1C
• InChI: InChI=1S/C32H27N7O2/c1-4-20-34-30-27(28(33)37-38(30)3)31(40)35-21(2)29-36-25-17-11-14-23(19-18-22-12-7-5-8-13-22)26(25)32(41)39(29)24-15-9-6-10-16-24/h4-17,20-21H,1H2,2-3H3,(H2,33,37)(H,35,40)/b34-20-
• InChIKey: OCCCZSYNBXSDJG-GXBUFBABSA-N
• XLogP: 4.48
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	4.48
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-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?

The IUPAC name of 3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (CID 144926618) is 3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

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

The canonical SMILES for 3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is C=C/C=N\c1c(C(=O)NC(C)c2nc3cccc(C#Cc4ccccc4)c3c(=O)n2-c2ccccc2)c(N)nn1C.

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

The InChIKey is OCCCZSYNBXSDJG-GXBUFBABSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-4-20-34-30-27(28(33)37-38(30)3)31(40)35-21(2)29-36-25-17-11-14-23(19-18-22-12-7-5-8-13-22)26(25)32(41)39(29)24-15-9-6-10-16-24/h4-17,20-21H,1H2,2-3H3,(H2,33,37)(H,35,40)/b34-20-.

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

3-amino-1-methyl-N-[1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 4.48, 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-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is sourced from PubChem (CID 144926618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).