2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

C31H32F2N6 — CID 146588148

About 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 146588148) has the molecular formula C31H32F2N6 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
• PubChem CID: 146588148
• Molecular Formula: C31H32F2N6
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
• SMILES: C=C(CC1CCC(F)(F)CC1)N1CCc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2C1
• InChI: InChI=1S/C31H32F2N6/c1-21(16-22-8-12-31(32,33)13-9-22)39-15-11-24-17-25(2-3-26(24)20-39)30-34-14-10-29(38-30)37-28-6-4-23(5-7-28)27-18-35-36-19-27/h2-7,10,14,17-19,22H,1,8-9,11-13,15-16,20H2,(H,35,36)(H,34,37,38)
• InChIKey: AJVKIFBZXJYLKN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?

The IUPAC name of 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 146588148) is 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

What is the SMILES notation for 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?

The canonical SMILES for 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is C=C(CC1CCC(F)(F)CC1)N1CCc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2C1.

What is the InChIKey of 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?

The InChIKey is AJVKIFBZXJYLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6/c1-21(16-22-8-12-31(32,33)13-9-22)39-15-11-24-17-25(2-3-26(24)20-39)30-34-14-10-29(38-30)37-28-6-4-23(5-7-28)27-18-35-36-19-27/h2-7,10,14,17-19,22H,1,8-9,11-13,15-16,20H2,(H,35,36)(H,34,37,38).

What are the key properties of 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?

2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 526.64 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 146588148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).