2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine

C32H40N8O3S2 — CID 134363179

About 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine

2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 134363179) has the molecular formula C32H40N8O3S2 and a molecular weight of 648.86 g/mol. Its IUPAC name is 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 134363179
• Molecular Formula: C32H40N8O3S2
• Molecular Weight: 648.86 g/mol
• Exact Mass: 648.27
• IUPAC Name: 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCN(CCN2CCCC2)CC1
• InChI: InChI=1S/C32H40N8O3S2/c1-24-22-28(37-36-24)33-30-29(43-2)31(40-20-18-39(19-21-40)17-16-38-14-6-7-15-38)35-32(34-30)44-26-10-12-27(13-11-26)45(41,42)23-25-8-4-3-5-9-25/h3-5,8-13,22H,6-7,14-21,23H2,1-2H3,(H2,33,34,35,36,37)
• InChIKey: NHHJMRCRDGLMLR-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.86
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine?

The IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine (CID 134363179) is 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCN(CCN2CCCC2)CC1.

What is the InChIKey of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine?

The InChIKey is NHHJMRCRDGLMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3S2/c1-24-22-28(37-36-24)33-30-29(43-2)31(40-20-18-39(19-21-40)17-16-38-14-6-7-15-38)35-32(34-30)44-26-10-12-27(13-11-26)45(41,42)23-25-8-4-3-5-9-25/h3-5,8-13,22H,6-7,14-21,23H2,1-2H3,(H2,33,34,35,36,37).

What are the key properties of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine?

2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 648.86 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 134363179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).