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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[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
InChIInChI=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)
InChIKeyJAWIDGMDIGQITO-UHFFFAOYSA-N
MW647.23 g/mol
LogP3.81
Rot. Bonds9
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).
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Sources
- PubChem CID 155765385 — identifiers, structure, computed properties (public domain)
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