1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

C32H44N8OS — CID 153083758

About 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 153083758) has the molecular formula C32H44N8OS and a molecular weight of 588.83 g/mol. Its IUPAC name is 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
• PubChem CID: 153083758
• Molecular Formula: C32H44N8OS
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.34
• IUPAC Name: 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
• SMILES: Cc1cc(Nc2nc(Sc3ccc(CC(=O)C4CCCC4)cc3)nc(N3CCN(C4CCN(C)CC4)CC3)c2C)n[nH]1
• InChI: InChI=1S/C32H44N8OS/c1-22-20-29(37-36-22)33-30-23(2)31(40-18-16-39(17-19-40)26-12-14-38(3)15-13-26)35-32(34-30)42-27-10-8-24(9-11-27)21-28(41)25-6-4-5-7-25/h8-11,20,25-26H,4-7,12-19,21H2,1-3H3,(H2,33,34,35,36,37)
• InChIKey: VNUDIWCANXUPDC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?

The IUPAC name of 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 153083758) is 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

What is the SMILES notation for 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?

The canonical SMILES for 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is Cc1cc(Nc2nc(Sc3ccc(CC(=O)C4CCCC4)cc3)nc(N3CCN(C4CCN(C)CC4)CC3)c2C)n[nH]1.

What is the InChIKey of 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?

The InChIKey is VNUDIWCANXUPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8OS/c1-22-20-29(37-36-22)33-30-23(2)31(40-18-16-39(17-19-40)26-12-14-38(3)15-13-26)35-32(34-30)42-27-10-8-24(9-11-27)21-28(41)25-6-4-5-7-25/h8-11,20,25-26H,4-7,12-19,21H2,1-3H3,(H2,33,34,35,36,37).

What are the key properties of 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?

1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 588.83 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-2-[4-[5-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 153083758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).