2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine

C32H42N8O3S2 — CID 134363285

About 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine

2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine (PubChem CID 134363285) has the molecular formula C32H42N8O3S2 and a molecular weight of 650.88 g/mol. Its IUPAC name is 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine
• PubChem CID: 134363285
• Molecular Formula: C32H42N8O3S2
• Molecular Weight: 650.88 g/mol
• Exact Mass: 650.28
• IUPAC Name: 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine
• SMILES: CCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCN(CCN(C)C)CC1
• InChI: InChI=1S/C32H42N8O3S2/c1-5-21-43-29-30(33-28-22-24(2)36-37-28)34-32(35-31(29)40-19-17-39(18-20-40)16-15-38(3)4)44-26-11-13-27(14-12-26)45(41,42)23-25-9-7-6-8-10-25/h6-14,22H,5,15-21,23H2,1-4H3,(H2,33,34,35,36,37)
• InChIKey: OHGOYTUKXZNDPF-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.88
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine?

The IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine (CID 134363285) is 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine.

What is the SMILES notation for 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine?

The canonical SMILES for 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine is CCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCN(CCN(C)C)CC1.

What is the InChIKey of 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine?

The InChIKey is OHGOYTUKXZNDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O3S2/c1-5-21-43-29-30(33-28-22-24(2)36-37-28)34-32(35-31(29)40-19-17-39(18-20-40)16-15-38(3)4)44-26-11-13-27(14-12-26)45(41,42)23-25-9-7-6-8-10-25/h6-14,22H,5,15-21,23H2,1-4H3,(H2,33,34,35,36,37).

What are the key properties of 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine?

2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine has a molecular weight of 650.88 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine is sourced from PubChem (CID 134363285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).