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

C28H26N8O2 — CID 118004426

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

2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004426) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004426
• Molecular Formula: C28H26N8O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#CCN(C)C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H26N8O2/c1-18(31-27(37)23-24(29)33-35-17-9-15-30-26(23)35)25-32-21-14-7-10-19(11-8-16-34(2)3)22(21)28(38)36(25)20-12-5-4-6-13-20/h4-7,9-10,12-15,17-18H,16H2,1-3H3,(H2,29,33)(H,31,37)
• InChIKey: ZTHLOSBGOPRFNR-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 123.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004426) is 2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#CCN(C)C)c2c(=O)n1-c1ccccc1.

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

The InChIKey is ZTHLOSBGOPRFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-18(31-27(37)23-24(29)33-35-17-9-15-30-26(23)35)25-32-21-14-7-10-19(11-8-16-34(2)3)22(21)28(38)36(25)20-12-5-4-6-13-20/h4-7,9-10,12-15,17-18H,16H2,1-3H3,(H2,29,33)(H,31,37).

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

2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).