cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile

C84H98F5N23O6 — CID 157446822

About cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile

cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 157446822) has the molecular formula C84H98F5N23O6 and a molecular weight of 1620.85 g/mol. Its IUPAC name is cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 157446822
• Molecular Formula: C84H98F5N23O6
• Molecular Weight: 1620.85 g/mol
• Exact Mass: 1619.80
• IUPAC Name: cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile
• SMILES: CCOc1cccc(F)c1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1.COc1cccc(F)c1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1.Cc1cnnn1-c1ccccc1CNc1ncc(C(F)(F)F)c(C[C@H]2CC[C@@H](O)C(C)(C)C2)n1.N#Cc1cnc(NCc2ccccc2-n2cccn2)nc1NC1CCC(O)CC1
• InChI: InChI=1S/C24H29F3N6O.C21H23N7O.C20H24FN5O2.C19H22FN5O2/c1-15-12-30-32-33(15)20-7-5-4-6-17(20)13-28-22-29-14-18(24(25,26)27)19(31-22)10-16-8-9-21(34)23(2,3)11-16;22-12-16-14-24-21(27-20(16)26-17-6-8-18(29)9-7-17)23-13-15-4-1-2-5-19(15)28-11-3-10-25-28;1-2-28-18-5-3-4-17(21)16(18)12-24-20-23-11-13(10-22)19(26-20)25-14-6-8-15(27)9-7-14;1-27-17-4-2-3-16(20)15(17)11-23-19-22-10-12(9-21)18(25-19)24-13-5-7-14(26)8-6-13/h4-7,12,14,16,21,34H,8-11,13H2,1-3H3,(H,28,29,31);1-5,10-11,14,17-18,29H,6-9,13H2,(H2,23,24,26,27);3-5,11,14-15,27H,2,6-9,12H2,1H3,(H2,23,24,25,26);2-4,10,13-14,26H,5-8,11H2,1H3,(H2,22,23,24,25)/t16-,21-;;;/m1.../s1
• InChIKey: BSIAMJUGHVBSJP-FBHOEPESSA-N
• XLogP: 13.62
• TPSA: 406.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1620.85
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile (CID 157446822) is cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile is CCOc1cccc(F)c1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1.COc1cccc(F)c1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1.Cc1cnnn1-c1ccccc1CNc1ncc(C(F)(F)F)c(C[C@H]2CC[C@@H](O)C(C)(C)C2)n1.N#Cc1cnc(NCc2ccccc2-n2cccn2)nc1NC1CCC(O)CC1.

What is the InChIKey of cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile?

The InChIKey is BSIAMJUGHVBSJP-FBHOEPESSA-N. The full InChI is InChI=1S/C24H29F3N6O.C21H23N7O.C20H24FN5O2.C19H22FN5O2/c1-15-12-30-32-33(15)20-7-5-4-6-17(20)13-28-22-29-14-18(24(25,26)27)19(31-22)10-16-8-9-21(34)23(2,3)11-16;22-12-16-14-24-21(27-20(16)26-17-6-8-18(29)9-7-17)23-13-15-4-1-2-5-19(15)28-11-3-10-25-28;1-2-28-18-5-3-4-17(21)16(18)12-24-20-23-11-13(10-22)19(26-20)25-14-6-8-15(27)9-7-14;1-27-17-4-2-3-16(20)15(17)11-23-19-22-10-12(9-21)18(25-19)24-13-5-7-14(26)8-6-13/h4-7,12,14,16,21,34H,8-11,13H2,1-3H3,(H,28,29,31);1-5,10-11,14,17-18,29H,6-9,13H2,(H2,23,24,26,27);3-5,11,14-15,27H,2,6-9,12H2,1H3,(H2,23,24,25,26);2-4,10,13-14,26H,5-8,11H2,1H3,(H2,22,23,24,25)/t16-,21-;;;/m1.../s1.

What are the key properties of cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile?

cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 1620.85 g/mol, XLogP of 13.62, 25 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol;2-[(2-ethoxy-6-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;2-[(2-fluoro-6-methoxyphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-pyrazol-1-ylphenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157446822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).