7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

C31H28N8O4 — CID 123342284

About 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 123342284) has the molecular formula C31H28N8O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• PubChem CID: 123342284
• Molecular Formula: C31H28N8O4
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.22
• IUPAC Name: 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• SMILES: CC(NC(=O)c1c(N)ncn2ccnc12)c1nc2cccc(C#CCNC(=O)C3CCCO3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H28N8O4/c1-19(36-30(41)25-26(32)35-18-38-16-15-33-28(25)38)27-37-22-12-5-8-20(9-6-14-34-29(40)23-13-7-17-43-23)24(22)31(42)39(27)21-10-3-2-4-11-21/h2-5,8,10-12,15-16,18-19,23H,7,13-14,17,32H2,1H3,(H,34,40)(H,36,41)
• InChIKey: OHVWJSSOKSRYQW-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 158.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
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 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The IUPAC name of 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (CID 123342284) is 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

What is the SMILES notation for 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The canonical SMILES for 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is CC(NC(=O)c1c(N)ncn2ccnc12)c1nc2cccc(C#CCNC(=O)C3CCCO3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The InChIKey is OHVWJSSOKSRYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O4/c1-19(36-30(41)25-26(32)35-18-38-16-15-33-28(25)38)27-37-22-12-5-8-20(9-6-14-34-29(40)23-13-7-17-43-23)24(22)31(42)39(27)21-10-3-2-4-11-21/h2-5,8,10-12,15-16,18-19,23H,7,13-14,17,32H2,1H3,(H,34,40)(H,36,41).

What are the key properties of 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide has a molecular weight of 576.62 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 123342284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).