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

C32H32F3N9O — CID 169186885

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

N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 169186885) has the molecular formula C32H32F3N9O and a molecular weight of 615.66 g/mol. Its IUPAC name is N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• PubChem CID: 169186885
• Molecular Formula: C32H32F3N9O
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.27
• IUPAC Name: N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NC4CCC(C)(C)NC4)nc4c(C(F)(F)F)cnn34)nccc2c1
• InChI: InChI=1S/C32H32F3N9O/c1-4-26(45)40-21-9-10-24-19(15-21)12-14-36-27(24)23-8-6-5-7-20(23)16-37-30-43-29(41-22-11-13-31(2,3)38-17-22)42-28-25(32(33,34)35)18-39-44(28)30/h4-10,12,14-15,18,22,38H,1,11,13,16-17H2,2-3H3,(H,40,45)(H2,37,41,42,43)
• InChIKey: KQZINWGPFQZWGJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 121.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
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 N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 169186885) is N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)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 N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NC4CCC(C)(C)NC4)nc4c(C(F)(F)F)cnn34)nccc2c1.

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

The InChIKey is KQZINWGPFQZWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O/c1-4-26(45)40-21-9-10-24-19(15-21)12-14-36-27(24)23-8-6-5-7-20(23)16-37-30-43-29(41-22-11-13-31(2,3)38-17-22)42-28-25(32(33,34)35)18-39-44(28)30/h4-10,12,14-15,18,22,38H,1,11,13,16-17H2,2-3H3,(H,40,45)(H2,37,41,42,43).

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

N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 615.66 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 169186885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).