N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H27N7O2 — CID 118031895

About N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031895) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118031895
• Molecular Formula: C29H27N7O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CCN(C)C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H27N7O2/c1-19-24(27-30-16-10-18-35(27)33-19)28(37)31-20(2)26-32-23-15-8-11-21(12-9-17-34(3)4)25(23)29(38)36(26)22-13-6-5-7-14-22/h5-8,10-11,13-16,18,20H,17H2,1-4H3,(H,31,37)/t20-/m0/s1
• InChIKey: BBENAWUMZUEOQN-FQEVSTJZSA-N
• XLogP: 3.14
• TPSA: 97.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
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 N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031895) is N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-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-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CCN(C)C)c2c(=O)n1-c1ccccc1.

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

The InChIKey is BBENAWUMZUEOQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-19-24(27-30-16-10-18-35(27)33-19)28(37)31-20(2)26-32-23-15-8-11-21(12-9-17-34(3)4)25(23)29(38)36(26)22-13-6-5-7-14-22/h5-8,10-11,13-16,18,20H,17H2,1-4H3,(H,31,37)/t20-/m0/s1.

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

N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).