2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H21F2N9O2 — CID 118003984

About 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003984) has the molecular formula C29H21F2N9O2 and a molecular weight of 565.54 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003984
• Molecular Formula: C29H21F2N9O2
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H21F2N9O2/c1-16(35-28(41)24-25(32)37-39-12-4-11-33-27(24)39)26-36-22-6-3-5-18(8-7-17-14-34-38(2)15-17)23(22)29(42)40(26)19-9-10-20(30)21(31)13-19/h3-6,9-16H,1-2H3,(H2,32,37)(H,35,41)/t16-/m1/s1
• InChIKey: HKXHCCOUDAHXFC-MRXNPFEDSA-N
• XLogP: 2.91
• TPSA: 138.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003984) is 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccc(F)c(F)c1.

What is the InChIKey of 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HKXHCCOUDAHXFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H21F2N9O2/c1-16(35-28(41)24-25(32)37-39-12-4-11-33-27(24)39)26-36-22-6-3-5-18(8-7-17-14-34-38(2)15-17)23(22)29(42)40(26)19-9-10-20(30)21(31)13-19/h3-6,9-16H,1-2H3,(H2,32,37)(H,35,41)/t16-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 565.54 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[3-(3,4-difluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).