[4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol

C28H35ClN8O3S — CID 155765532

About [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol

[4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol (PubChem CID 155765532) has the molecular formula C28H35ClN8O3S and a molecular weight of 599.16 g/mol. Its IUPAC name is [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol
• PubChem CID: 155765532
• Molecular Formula: C28H35ClN8O3S
• Molecular Weight: 599.16 g/mol
• Exact Mass: 598.22
• IUPAC Name: [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol
• SMILES: [C-]#[N+]c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cnn(-c2ccc(CNC3CCC(CO)CC3)cc2Cl)c1
• InChI: InChI=1S/C28H35ClN8O3S/c1-30-25-16-32-28(34-23-9-11-36(12-10-23)41(2,39)40)35-27(25)21-15-33-37(17-21)26-8-5-20(13-24(26)29)14-31-22-6-3-19(18-38)4-7-22/h5,8,13,15-17,19,22-23,31,38H,3-4,6-7,9-12,14,18H2,2H3,(H,32,34,35)
• InChIKey: OHCVDEYEDDTLRG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 129.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.16
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol?

The IUPAC name of [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol (CID 155765532) is [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol.

What is the SMILES notation for [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol?

The canonical SMILES for [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol is [C-]#[N+]c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cnn(-c2ccc(CNC3CCC(CO)CC3)cc2Cl)c1.

What is the InChIKey of [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol?

The InChIKey is OHCVDEYEDDTLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O3S/c1-30-25-16-32-28(34-23-9-11-36(12-10-23)41(2,39)40)35-27(25)21-15-33-37(17-21)26-8-5-20(13-24(26)29)14-31-22-6-3-19(18-38)4-7-22/h5,8,13,15-17,19,22-23,31,38H,3-4,6-7,9-12,14,18H2,2H3,(H,32,34,35).

What are the key properties of [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol?

[4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol has a molecular weight of 599.16 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol is sourced from PubChem (CID 155765532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).