7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

C30H26N8O3 — CID 118003537

About 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 118003537) has the molecular formula C30H26N8O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• PubChem CID: 118003537
• Molecular Formula: C30H26N8O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.21
• IUPAC Name: 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• SMILES: C=CC(=O)NCCC#Cc1cccc2nc([C@H](C)NC(=O)c3c(N)ncn4ccnc34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C30H26N8O3/c1-3-23(39)32-15-8-7-10-20-11-9-14-22-24(20)30(41)38(21-12-5-4-6-13-21)27(36-22)19(2)35-29(40)25-26(31)34-18-37-17-16-33-28(25)37/h3-6,9,11-14,16-19H,1,8,15,31H2,2H3,(H,32,39)(H,35,40)/t19-/m0/s1
• InChIKey: BGNNZEURFSGRIR-IBGZPJMESA-N
• XLogP: 2.55
• TPSA: 149.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The IUPAC name of 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (CID 118003537) is 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

What is the SMILES notation for 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The canonical SMILES for 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is C=CC(=O)NCCC#Cc1cccc2nc([C@H](C)NC(=O)c3c(N)ncn4ccnc34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The InChIKey is BGNNZEURFSGRIR-IBGZPJMESA-N. The full InChI is InChI=1S/C30H26N8O3/c1-3-23(39)32-15-8-7-10-20-11-9-14-22-24(20)30(41)38(21-12-5-4-6-13-21)27(36-22)19(2)35-29(40)25-26(31)34-18-37-17-16-33-28(25)37/h3-6,9,11-14,16-19H,1,8,15,31H2,2H3,(H,32,39)(H,35,40)/t19-/m0/s1.

What are the key properties of 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 118003537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).