3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide

C29H27N7O4 — CID 118003663

About 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 118003663) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 118003663
• Molecular Formula: C29H27N7O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.21
• IUPAC Name: 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
• SMILES: CC(NC(=O)c1nccnc1N)c1nc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H27N7O4/c1-18(34-28(38)24-25(30)32-16-15-31-24)26-35-21-12-5-8-19(9-6-14-33-27(37)22-13-7-17-40-22)23(21)29(39)36(26)20-10-3-2-4-11-20/h2-5,8,10-12,15-16,18,22H,7,13-14,17H2,1H3,(H2,30,32)(H,33,37)(H,34,38)/t18?,22-/m1/s1
• InChIKey: UZZQVFQHROEQBT-LMNIDFBRSA-N
• XLogP: 1.90
• TPSA: 154.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
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 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide (CID 118003663) is 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide is CC(NC(=O)c1nccnc1N)c1nc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is UZZQVFQHROEQBT-LMNIDFBRSA-N. The full InChI is InChI=1S/C29H27N7O4/c1-18(34-28(38)24-25(30)32-16-15-31-24)26-35-21-12-5-8-19(9-6-14-33-27(37)22-13-7-17-40-22)23(21)29(39)36(26)20-10-3-2-4-11-20/h2-5,8,10-12,15-16,18,22H,7,13-14,17H2,1H3,(H2,30,32)(H,33,37)(H,34,38)/t18?,22-/m1/s1.

What are the key properties of 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118003663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).