1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one

C35H36F2N6O — CID 164999527

About 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one

1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one (PubChem CID 164999527) has the molecular formula C35H36F2N6O and a molecular weight of 594.71 g/mol. Its IUPAC name is 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
• PubChem CID: 164999527
• Molecular Formula: C35H36F2N6O
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.29
• IUPAC Name: 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1ccc2c(-c3ccccc3CNc3cc(NC4CCC(F)(F)CC4)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C35H36F2N6O/c1-4-27(44)18-23-9-10-29-24(17-23)13-16-38-33(29)28-8-6-5-7-25(28)20-39-32-19-31(41-26-11-14-35(36,37)15-12-26)42-34-30(22(2)3)21-40-43(32)34/h4-10,13,16-17,19,21-22,26,39H,1,11-12,14-15,18,20H2,2-3H3,(H,41,42)
• InChIKey: IASZQKNKBLALRS-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

The IUPAC name of 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one (CID 164999527) is 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one.

What is the SMILES notation for 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

The canonical SMILES for 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one is C=CC(=O)Cc1ccc2c(-c3ccccc3CNc3cc(NC4CCC(F)(F)CC4)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

The InChIKey is IASZQKNKBLALRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6O/c1-4-27(44)18-23-9-10-29-24(17-23)13-16-38-33(29)28-8-6-5-7-25(28)20-39-32-19-31(41-26-11-14-35(36,37)15-12-26)42-34-30(22(2)3)21-40-43(32)34/h4-10,13,16-17,19,21-22,26,39H,1,11-12,14-15,18,20H2,2-3H3,(H,41,42).

What are the key properties of 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one has a molecular weight of 594.71 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one is sourced from PubChem (CID 164999527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).