N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C35H35N9O2 — CID 118441723

About N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118441723) has the molecular formula C35H35N9O2 and a molecular weight of 613.73 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118441723
• Molecular Formula: C35H35N9O2
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.29
• IUPAC Name: N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCN(CC)CCn1cc(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cn1
• InChI: InChI=1S/C35H35N9O2/c1-5-41(6-2)20-21-42-23-26(22-37-42)16-17-27-12-10-15-29-31(27)35(46)44(28-13-8-7-9-14-28)32(39-29)25(4)38-34(45)30-24(3)40-43-19-11-18-36-33(30)43/h7-15,18-19,22-23,25H,5-6,20-21H2,1-4H3,(H,38,45)/t25-/m0/s1
• InChIKey: JFENDTWFKOBIPJ-VWLOTQADSA-N
• XLogP: 4.17
• TPSA: 115.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
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 N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118441723) is N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN(CC)CCn1cc(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.

What is the InChIKey of N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JFENDTWFKOBIPJ-VWLOTQADSA-N. The full InChI is InChI=1S/C35H35N9O2/c1-5-41(6-2)20-21-42-23-26(22-37-42)16-17-27-12-10-15-29-31(27)35(46)44(28-13-8-7-9-14-28)32(39-29)25(4)38-34(45)30-24(3)40-43-19-11-18-36-33(30)43/h7-15,18-19,22-23,25H,5-6,20-21H2,1-4H3,(H,38,45)/t25-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 613.73 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118441723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).