2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

C36H42FN9O — CID 169186919

About 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 169186919) has the molecular formula C36H42FN9O and a molecular weight of 635.79 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• PubChem CID: 169186919
• Molecular Formula: C36H42FN9O
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.35
• IUPAC Name: 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NCC4CCN(C(C)C)CC4)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C36H42FN9O/c1-22(2)31-21-41-46-33(31)43-35(39-19-25-13-16-45(17-14-25)23(3)4)44-36(46)40-20-27-8-6-7-9-29(27)32-30-11-10-28(42-34(47)24(5)37)18-26(30)12-15-38-32/h6-12,15,18,21-23,25H,5,13-14,16-17,19-20H2,1-4H3,(H,42,47)(H2,39,40,43,44)
• InChIKey: KBECKFXJVYBALO-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 112.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The IUPAC name of 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 169186919) is 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

What is the SMILES notation for 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The canonical SMILES for 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NCC4CCN(C(C)C)CC4)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The InChIKey is KBECKFXJVYBALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN9O/c1-22(2)31-21-41-46-33(31)43-35(39-19-25-13-16-45(17-14-25)23(3)4)44-36(46)40-20-27-8-6-7-9-29(27)32-30-11-10-28(42-34(47)24(5)37)18-26(30)12-15-38-32/h6-12,15,18,21-23,25H,5,13-14,16-17,19-20H2,1-4H3,(H,42,47)(H2,39,40,43,44).

What are the key properties of 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 635.79 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 169186919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).