N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

C34H35F2N7O — CID 169187001

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

N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 169187001) has the molecular formula C34H35F2N7O and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• PubChem CID: 169187001
• Molecular Formula: C34H35F2N7O
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.29
• IUPAC Name: N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc2c(-c3ccccc3CNc3cc(NC4CCC(F)(F)CC4)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C34H35F2N7O/c1-4-31(44)41-25-9-10-27-22(17-25)13-16-37-32(27)26-8-6-5-7-23(26)19-38-30-18-29(40-24-11-14-34(35,36)15-12-24)42-33-28(21(2)3)20-39-43(30)33/h4-10,13,16-18,20-21,24,38H,1,11-12,14-15,19H2,2-3H3,(H,40,42)(H,41,44)
• InChIKey: FXJSFJIITJFTSB-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 96.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
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 N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 169187001) is N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

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

The canonical SMILES for N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(-c3ccccc3CNc3cc(NC4CCC(F)(F)CC4)nc4c(C(C)C)cnn34)nccc2c1.

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

The InChIKey is FXJSFJIITJFTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O/c1-4-31(44)41-25-9-10-27-22(17-25)13-16-37-32(27)26-8-6-5-7-23(26)19-38-30-18-29(40-24-11-14-34(35,36)15-12-24)42-33-28(21(2)3)20-39-43(30)33/h4-10,13,16-18,20-21,24,38H,1,11-12,14-15,19H2,2-3H3,(H,40,42)(H,41,44).

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

N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 595.70 g/mol, XLogP of 7.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 169187001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).