2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H27N7O3 — CID 163525637

About 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 163525637) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 163525637
• Molecular Formula: C30H27N7O3
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=C/C(=C\C)C(=O)Nc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C30H27N7O3/c1-4-19(5-2)28(38)34-22-14-9-11-20-17-23(37(30(40)24(20)22)21-12-7-6-8-13-21)18(3)33-29(39)25-26(31)35-36-16-10-15-32-27(25)36/h4-18H,1H2,2-3H3,(H2,31,35)(H,33,39)(H,34,38)/b19-5+/t18-/m0/s1
• InChIKey: DONDHLKNMNZFHY-URJJWMHMSA-N
• XLogP: 4.18
• TPSA: 136.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 163525637) is 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C/C(=C\C)C(=O)Nc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DONDHLKNMNZFHY-URJJWMHMSA-N. The full InChI is InChI=1S/C30H27N7O3/c1-4-19(5-2)28(38)34-22-14-9-11-20-17-23(37(30(40)24(20)22)21-12-7-6-8-13-21)18(3)33-29(39)25-26(31)35-36-16-10-15-32-27(25)36/h4-18H,1H2,2-3H3,(H2,31,35)(H,33,39)(H,34,38)/b19-5+/t18-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[8-[[(E)-2-ethenylbut-2-enoyl]amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 163525637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).