4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile

C44H46F6N10O4 — CID 131992263

About 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile

4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 131992263) has the molecular formula C44H46F6N10O4 and a molecular weight of 892.91 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 131992263
• Molecular Formula: C44H46F6N10O4
• Molecular Weight: 892.91 g/mol
• Exact Mass: 892.36
• IUPAC Name: 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: COC1(Cc2ccc(Oc3ccccc3CNc3ncc(C#N)c(NC4CCC(O)CC4)n3)cc2)CC(Nc2nc(NCc3c[n+]([O-])ccc3C(F)(F)F)ncc2C(F)(F)F)C1(C)C
• InChI: InChI=1S/C44H46F6N10O4/c1-41(2)36(57-38-34(44(48,49)50)24-55-40(59-38)54-23-29-25-60(62)17-16-33(29)43(45,46)47)19-42(41,63-3)18-26-8-14-32(15-9-26)64-35-7-5-4-6-27(35)21-52-39-53-22-28(20-51)37(58-39)56-30-10-12-31(61)13-11-30/h4-9,14-17,22,24-25,30-31,36,61H,10-13,18-19,21,23H2,1-3H3,(H2,52,53,56,58)(H2,54,55,57,59)
• InChIKey: HMNXHZNFOKCABT-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 189.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.91
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile (CID 131992263) is 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile is COC1(Cc2ccc(Oc3ccccc3CNc3ncc(C#N)c(NC4CCC(O)CC4)n3)cc2)CC(Nc2nc(NCc3c[n+]([O-])ccc3C(F)(F)F)ncc2C(F)(F)F)C1(C)C.

What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile?

The InChIKey is HMNXHZNFOKCABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F6N10O4/c1-41(2)36(57-38-34(44(48,49)50)24-55-40(59-38)54-23-29-25-60(62)17-16-33(29)43(45,46)47)19-42(41,63-3)18-26-8-14-32(15-9-26)64-35-7-5-4-6-27(35)21-52-39-53-22-28(20-51)37(58-39)56-30-10-12-31(61)13-11-30/h4-9,14-17,22,24-25,30-31,36,61H,10-13,18-19,21,23H2,1-3H3,(H2,52,53,56,58)(H2,54,55,57,59).

What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile?

4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 892.91 g/mol, XLogP of 8.38, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 131992263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).