4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C28H35ClN8O4S2 — CID 155765385

About 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 155765385) has the molecular formula C28H35ClN8O4S2 and a molecular weight of 647.23 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
• PubChem CID: 155765385
• Molecular Formula: C28H35ClN8O4S2
• Molecular Weight: 647.23 g/mol
• Exact Mass: 646.19
• IUPAC Name: 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
• SMILES: [C-]#[N+]c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cnn(-c2ccc(CNC3CCC(S(C)(=O)=O)CC3)cc2Cl)c1
• InChI: InChI=1S/C28H35ClN8O4S2/c1-30-25-17-32-28(34-22-10-12-36(13-11-22)43(3,40)41)35-27(25)20-16-33-37(18-20)26-9-4-19(14-24(26)29)15-31-21-5-7-23(8-6-21)42(2,38)39/h4,9,14,16-18,21-23,31H,5-8,10-13,15H2,2-3H3,(H,32,34,35)
• InChIKey: JAWIDGMDIGQITO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 143.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.23
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?

The IUPAC name of 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 155765385) is 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?

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

What is the InChIKey of 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?

The InChIKey is JAWIDGMDIGQITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O4S2/c1-30-25-17-32-28(34-22-10-12-36(13-11-22)43(3,40)41)35-27(25)20-16-33-37(18-20)26-9-4-19(14-24(26)29)15-31-21-5-7-23(8-6-21)42(2,38)39/h4,9,14,16-18,21-23,31H,5-8,10-13,15H2,2-3H3,(H,32,34,35).

What are the key properties of 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?

4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 647.23 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155765385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).