trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol

C26H31ClN8O3S — CID 155765516

About trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol

trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol (PubChem CID 155765516) has the molecular formula C26H31ClN8O3S and a molecular weight of 571.11 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol
• PubChem CID: 155765516
• Molecular Formula: C26H31ClN8O3S
• Molecular Weight: 571.11 g/mol
• Exact Mass: 570.19
• IUPAC Name: trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol
• SMILES: [C-]#[N+]c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cnn(-c2ccc(CN[C@@H]3CCC[C@H]3O)cc2Cl)c1
• InChI: InChI=1S/C26H31ClN8O3S/c1-28-22-15-30-26(32-19-8-10-34(11-9-19)39(2,37)38)33-25(22)18-14-31-35(16-18)23-7-6-17(12-20(23)27)13-29-21-4-3-5-24(21)36/h6-7,12,14-16,19,21,24,29,36H,3-5,8-11,13H2,2H3,(H,30,32,33)/t21-,24-/m1/s1
• InChIKey: HTZXKNGSKQGEMY-ZJSXRUAMSA-N
• XLogP: 3.37
• TPSA: 129.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.11
LogP ≤ 5	3.37
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 trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol?

The IUPAC name of trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol (CID 155765516) is trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol.

What is the SMILES notation for trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol?

The canonical SMILES for trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol is [C-]#[N+]c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cnn(-c2ccc(CN[C@@H]3CCC[C@H]3O)cc2Cl)c1.

What is the InChIKey of trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol?

The InChIKey is HTZXKNGSKQGEMY-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H31ClN8O3S/c1-28-22-15-30-26(32-19-8-10-34(11-9-19)39(2,37)38)33-25(22)18-14-31-35(16-18)23-7-6-17(12-20(23)27)13-29-21-4-3-5-24(21)36/h6-7,12,14-16,19,21,24,29,36H,3-5,8-11,13H2,2H3,(H,30,32,33)/t21-,24-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol?

trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol has a molecular weight of 571.11 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 155765516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).