2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol

C27H31ClF3N7OS — CID 156638677

About 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol

2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol (PubChem CID 156638677) has the molecular formula C27H31ClF3N7OS and a molecular weight of 594.11 g/mol. Its IUPAC name is 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol
• PubChem CID: 156638677
• Molecular Formula: C27H31ClF3N7OS
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.20
• IUPAC Name: 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol
• SMILES: CSN1CCC(Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccc(CN5CC6(CC(O)C6)C5)cc4Cl)cn3)n2)CC1
• InChI: InChI=1S/C27H31ClF3N7OS/c1-40-38-6-4-18(5-7-38)34-25-32-11-20(27(29,30)31)24(35-25)22-13-37(16-33-22)23-3-2-17(8-21(23)28)12-36-14-26(15-36)9-19(39)10-26/h2-3,8,11,13,16,18-19,39H,4-7,9-10,12,14-15H2,1H3,(H,32,34,35)
• InChIKey: YCGQGPGXZMNSLK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol?

The IUPAC name of 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol (CID 156638677) is 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol.

What is the SMILES notation for 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol?

The canonical SMILES for 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol is CSN1CCC(Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccc(CN5CC6(CC(O)C6)C5)cc4Cl)cn3)n2)CC1.

What is the InChIKey of 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol?

The InChIKey is YCGQGPGXZMNSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N7OS/c1-40-38-6-4-18(5-7-38)34-25-32-11-20(27(29,30)31)24(35-25)22-13-37(16-33-22)23-3-2-17(8-21(23)28)12-36-14-26(15-36)9-19(39)10-26/h2-3,8,11,13,16,18-19,39H,4-7,9-10,12,14-15H2,1H3,(H,32,34,35).

What are the key properties of 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol?

2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol has a molecular weight of 594.11 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[4-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 156638677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).