6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C31H27N7O3 — CID 118031977

About 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 118031977) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 118031977
• Molecular Formula: C31H27N7O3
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.22
• IUPAC Name: 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: C=CC(=O)NCCC#Cc1cccc2nc([C@H](C)NC(=O)c3c(N)cc4cccnn34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C31H27N7O3/c1-3-26(39)33-17-8-7-11-21-12-9-16-25-27(21)31(41)37(22-13-5-4-6-14-22)29(36-25)20(2)35-30(40)28-24(32)19-23-15-10-18-34-38(23)28/h3-6,9-10,12-16,18-20H,1,8,17,32H2,2H3,(H,33,39)(H,35,40)/t20-/m0/s1
• InChIKey: RBBGNKGXCZARCP-FQEVSTJZSA-N
• XLogP: 3.15
• TPSA: 136.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 118031977) is 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is C=CC(=O)NCCC#Cc1cccc2nc([C@H](C)NC(=O)c3c(N)cc4cccnn34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is RBBGNKGXCZARCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H27N7O3/c1-3-26(39)33-17-8-7-11-21-12-9-16-25-27(21)31(41)37(22-13-5-4-6-14-22)29(36-25)20(2)35-30(40)28-24(32)19-23-15-10-18-34-38(23)28/h3-6,9-10,12-16,18-20H,1,8,17,32H2,2H3,(H,33,39)(H,35,40)/t20-/m0/s1.

What are the key properties of 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 118031977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).