2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C32H45N7O3S2 — CID 145169736

About 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 145169736) has the molecular formula C32H45N7O3S2 and a molecular weight of 639.89 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 145169736
• Molecular Formula: C32H45N7O3S2
• Molecular Weight: 639.89 g/mol
• Exact Mass: 639.30
• IUPAC Name: 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: CCS(=O)(=O)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCC(CC4CC5CCCC(C4)N5C)CC3)n2)cc1
• InChI: InChI=1S/C32H45N7O3S2/c1-5-44(40,41)27-11-9-26(10-12-27)43-32-34-30(33-28-17-21(2)36-37-28)29(42-4)31(35-32)39-15-13-22(14-16-39)18-23-19-24-7-6-8-25(20-23)38(24)3/h9-12,17,22-25H,5-8,13-16,18-20H2,1-4H3,(H2,33,34,35,36,37)
• InChIKey: SZFCBPMAJYXDDK-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.89
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 145169736) is 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The canonical SMILES for 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is CCS(=O)(=O)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCC(CC4CC5CCCC(C4)N5C)CC3)n2)cc1.

What is the InChIKey of 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The InChIKey is SZFCBPMAJYXDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3S2/c1-5-44(40,41)27-11-9-26(10-12-27)43-32-34-30(33-28-17-21(2)36-37-28)29(42-4)31(35-32)39-15-13-22(14-16-39)18-23-19-24-7-6-8-25(20-23)38(24)3/h9-12,17,22-25H,5-8,13-16,18-20H2,1-4H3,(H2,33,34,35,36,37).

What are the key properties of 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 639.89 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfonylphenyl)sulfanyl-5-methoxy-6-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 145169736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).