2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

C96H125F3N16O3 — CID 160838486

IUPAC2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESCC(C)(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3OCC(C)(F)F)ncc2C#N)CC1(C)C.C[C@H]1C[C@@H](Cc2nc(NCCc3ccccc3)ncc2C#N)C1(C)C
InChIInChI=1S/C26H34F2N4O.C26H35FN4O2.C23H30N4.C21H26N4/c1-18-9-10-19(14-25(18,2)3)13-22-21(15-29)16-31-24(32-22)30-12-11-20-7-5-6-8-23(20)33-17-26(4,27)28;1-25(2)14-19(7-10-23(25)32)13-22-20(15-28)16-30-24(31-22)29-12-11-18-5-8-21(9-6-18)33-17-26(3,4)27;1-17-9-10-19(14-23(17,2)3)13-21-20(15-24)16-26-22(27-21)25-12-11-18-7-5-4-6-8-18;1-15-11-18(21(15,2)3)12-19-17(13-22)14-24-20(25-19)23-10-9-16-7-5-4-6-8-16/h5-8,16,18-19H,9-14,17H2,1-4H3,(H,30,31,32);5-6,8-9,16,19,23,32H,7,10-14,17H2,1-4H3,(H,29,30,31);4-8,16-17,19H,9-14H2,1-3H3,(H,25,26,27);4-8,14-15,18H,9-12H2,1-3H3,(H,23,24,25)/t18-,19-;19-,23-;17-,19-;15-,18-/m0000/s1
InChIKeySHSCQDJYMDEMFI-FNQBIAPSSA-N
MW1608.16 g/mol
LogP20.14
Rot. Bonds30

About 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 160838486) has the molecular formula C96H125F3N16O3 and a molecular weight of 1608.16 g/mol. Its IUPAC name is 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
PubChem CID160838486
Molecular FormulaC96H125F3N16O3
Molecular Weight1608.16 g/mol
Exact Mass1607.01
IUPAC Name2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESCC(C)(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3OCC(C)(F)F)ncc2C#N)CC1(C)C.C[C@H]1C[C@@H](Cc2nc(NCCc3ccccc3)ncc2C#N)C1(C)C
InChIInChI=1S/C26H34F2N4O.C26H35FN4O2.C23H30N4.C21H26N4/c1-18-9-10-19(14-25(18,2)3)13-22-21(15-29)16-31-24(32-22)30-12-11-20-7-5-6-8-23(20)33-17-26(4,27)28;1-25(2)14-19(7-10-23(25)32)13-22-20(15-28)16-30-24(31-22)29-12-11-18-5-8-21(9-6-18)33-17-26(3,4)27;1-17-9-10-19(14-23(17,2)3)13-21-20(15-24)16-26-22(27-21)25-12-11-18-7-5-4-6-8-18;1-15-11-18(21(15,2)3)12-19-17(13-22)14-24-20(25-19)23-10-9-16-7-5-4-6-8-16/h5-8,16,18-19H,9-14,17H2,1-4H3,(H,30,31,32);5-6,8-9,16,19,23,32H,7,10-14,17H2,1-4H3,(H,29,30,31);4-8,16-17,19H,9-14H2,1-3H3,(H,25,26,27);4-8,14-15,18H,9-12H2,1-3H3,(H,23,24,25)/t18-,19-;19-,23-;17-,19-;15-,18-/m0000/s1
InChIKeySHSCQDJYMDEMFI-FNQBIAPSSA-N
XLogP20.14
TPSA285.09 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001608.16
LogP ≤ 520.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324883
4-[[(1R,3S)-5-(hydroxymethyl)-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324898
cis-(1S,4R)-2-[2-[4-[5-[[[4-[(4-hydroxy-4-methylcyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrimidin-4-yl]oxyphenyl]ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 131992213
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
2-(3,3-Difluoropiperidin-4-yl)oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]pyrimidin-4-yl]benzonitrile
CID 138561205
2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 138561436
2-(3,3-Difluoropiperidin-4-yl)oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 138576431
4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 143949204
2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 147176682
2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 147514988
2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 148030276
2-[2-[4-(2-fluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 149587765

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 160838486) is 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is CC(C)(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Cc2nc(NCCc3ccccc3OCC(C)(F)F)ncc2C#N)CC1(C)C.C[C@H]1C[C@@H](Cc2nc(NCCc3ccccc3)ncc2C#N)C1(C)C.
What is the InChIKey of 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is SHSCQDJYMDEMFI-FNQBIAPSSA-N. The full InChI is InChI=1S/C26H34F2N4O.C26H35FN4O2.C23H30N4.C21H26N4/c1-18-9-10-19(14-25(18,2)3)13-22-21(15-29)16-31-24(32-22)30-12-11-20-7-5-6-8-23(20)33-17-26(4,27)28;1-25(2)14-19(7-10-23(25)32)13-22-20(15-28)16-30-24(31-22)29-12-11-18-5-8-21(9-6-18)33-17-26(3,4)27;1-17-9-10-19(14-23(17,2)3)13-21-20(15-24)16-26-22(27-21)25-12-11-18-7-5-4-6-8-18;1-15-11-18(21(15,2)3)12-19-17(13-22)14-24-20(25-19)23-10-9-16-7-5-4-6-8-16/h5-8,16,18-19H,9-14,17H2,1-4H3,(H,30,31,32);5-6,8-9,16,19,23,32H,7,10-14,17H2,1-4H3,(H,29,30,31);4-8,16-17,19H,9-14H2,1-3H3,(H,25,26,27);4-8,14-15,18H,9-12H2,1-3H3,(H,23,24,25)/t18-,19-;19-,23-;17-,19-;15-,18-/m0000/s1.
What are the key properties of 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 1608.16 g/mol, XLogP of 20.14, 30 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[4-(2-fluoro-2-methylpropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1S,3S)-2,2,3-trimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile;2-(2-phenylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160838486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).