5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

C28H33F3N8OS — CID 25102236

About 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (PubChem CID 25102236) has the molecular formula C28H33F3N8OS and a molecular weight of 586.69 g/mol. Its IUPAC name is 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
• PubChem CID: 25102236
• Molecular Formula: C28H33F3N8OS
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.25
• IUPAC Name: 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
• SMILES: Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1
• InChI: InChI=1S/C28H33F3N8OS/c1-18-13-24(36-35-18)32-23-15-25(38-11-9-37(10-12-38)20-5-3-2-4-6-20)34-27(33-23)41-21-7-8-22-19(14-21)16-39(26(22)40)17-28(29,30)31/h7-8,13-15,20H,2-6,9-12,16-17H2,1H3,(H2,32,33,34,35,36)
• InChIKey: KILUWIAUIOPJTH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?

The IUPAC name of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (CID 25102236) is 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?

The canonical SMILES for 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.

What is the InChIKey of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?

The InChIKey is KILUWIAUIOPJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8OS/c1-18-13-24(36-35-18)32-23-15-25(38-11-9-37(10-12-38)20-5-3-2-4-6-20)34-27(33-23)41-21-7-8-22-19(14-21)16-39(26(22)40)17-28(29,30)31/h7-8,13-15,20H,2-6,9-12,16-17H2,1H3,(H2,32,33,34,35,36).

What are the key properties of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?

5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one has a molecular weight of 586.69 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is sourced from PubChem (CID 25102236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).