2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H22N8O2 — CID 118032457

About 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032457) has the molecular formula C29H22N8O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032457
• Molecular Formula: C29H22N8O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(C#Cc3cn[nH]c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H22N8O2/c1-18-24(27-30-14-7-15-36(27)35-18)28(38)33-19(2)26-34-23-11-6-8-21(13-12-20-16-31-32-17-20)25(23)29(39)37(26)22-9-4-3-5-10-22/h3-11,14-17,19H,1-2H3,(H,31,32)(H,33,38)/t19-/m1/s1
• InChIKey: NWNQBBBDZICIQM-LJQANCHMSA-N
• XLogP: 3.35
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032457) is 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(C#Cc3cn[nH]c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NWNQBBBDZICIQM-LJQANCHMSA-N. The full InChI is InChI=1S/C29H22N8O2/c1-18-24(27-30-14-7-15-36(27)35-18)28(38)33-19(2)26-34-23-11-6-8-21(13-12-20-16-31-32-17-20)25(23)29(39)37(26)22-9-4-3-5-10-22/h3-11,14-17,19H,1-2H3,(H,31,32)(H,33,38)/t19-/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).