2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C69H91F8N15O — CID 159917323

IUPAC2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)c1ccccc1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.C[C@H]1CC[C@@H](Nc2nc(NCCc3ccc(C(F)(F)F)cc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Nc2nc(NCCc3cccc(C(F)(F)F)c3)ncc2C#N)CC1(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/2C23H28F3N5.C23H29F2N5O.3H2/c1-15-4-9-19(12-22(15,2)3)30-20-17(13-27)14-29-21(31-20)28-11-10-16-5-7-18(8-6-16)23(24,25)26;1-15-7-8-19(12-22(15,2)3)30-20-17(13-27)14-29-21(31-20)28-10-9-16-5-4-6-18(11-16)23(24,25)26;1-22(2)12-17(8-9-19(22)31)29-20-16(13-26)14-28-21(30-20)27-11-10-15-6-4-5-7-18(15)23(3,24)25;;;/h5-8,14-15,19H,4,9-12H2,1-3H3,(H2,28,29,30,31);4-6,11,14-15,19H,7-10,12H2,1-3H3,(H2,28,29,30,31);4-7,14,17,19,31H,8-12H2,1-3H3,(H2,27,28,29,30);3*1H/t2*15-,19+;17-,19+;;;/m001.../s1
InChIKeyNXYHKZLKXGJGPA-FKZGDNPUSA-N
MW1298.57 g/mol
LogP16.50
Rot. Bonds19

About 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 159917323) has the molecular formula C69H91F8N15O and a molecular weight of 1298.57 g/mol. Its IUPAC name is 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID159917323
Molecular FormulaC69H91F8N15O
Molecular Weight1298.57 g/mol
Exact Mass1297.74
IUPAC Name2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)c1ccccc1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.C[C@H]1CC[C@@H](Nc2nc(NCCc3ccc(C(F)(F)F)cc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Nc2nc(NCCc3cccc(C(F)(F)F)c3)ncc2C#N)CC1(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/2C23H28F3N5.C23H29F2N5O.3H2/c1-15-4-9-19(12-22(15,2)3)30-20-17(13-27)14-29-21(31-20)28-11-10-16-5-7-18(8-6-16)23(24,25)26;1-15-7-8-19(12-22(15,2)3)30-20-17(13-27)14-29-21(31-20)28-10-9-16-5-4-6-18(11-16)23(24,25)26;1-22(2)12-17(8-9-19(22)31)29-20-16(13-26)14-28-21(30-20)27-11-10-15-6-4-5-7-18(15)23(3,24)25;;;/h5-8,14-15,19H,4,9-12H2,1-3H3,(H2,28,29,30,31);4-6,11,14-15,19H,7-10,12H2,1-3H3,(H2,28,29,30,31);4-7,14,17,19,31H,8-12H2,1-3H3,(H2,27,28,29,30);3*1H/t2*15-,19+;17-,19+;;;/m001.../s1
InChIKeyNXYHKZLKXGJGPA-FKZGDNPUSA-N
XLogP16.50
TPSA241.12 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001298.57
LogP ≤ 516.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 159917323) is 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is CC(F)(F)c1ccccc1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.C[C@H]1CC[C@@H](Nc2nc(NCCc3ccc(C(F)(F)F)cc3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Nc2nc(NCCc3cccc(C(F)(F)F)c3)ncc2C#N)CC1(C)C.[H][H].[H][H].[H][H].
What is the InChIKey of 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NXYHKZLKXGJGPA-FKZGDNPUSA-N. The full InChI is InChI=1S/2C23H28F3N5.C23H29F2N5O.3H2/c1-15-4-9-19(12-22(15,2)3)30-20-17(13-27)14-29-21(31-20)28-11-10-16-5-7-18(8-6-16)23(24,25)26;1-15-7-8-19(12-22(15,2)3)30-20-17(13-27)14-29-21(31-20)28-10-9-16-5-4-6-18(11-16)23(24,25)26;1-22(2)12-17(8-9-19(22)31)29-20-16(13-26)14-28-21(30-20)27-11-10-15-6-4-5-7-18(15)23(3,24)25;;;/h5-8,14-15,19H,4,9-12H2,1-3H3,(H2,28,29,30,31);4-6,11,14-15,19H,7-10,12H2,1-3H3,(H2,28,29,30,31);4-7,14,17,19,31H,8-12H2,1-3H3,(H2,27,28,29,30);3*1H/t2*15-,19+;17-,19+;;;/m001.../s1.
What are the key properties of 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1298.57 g/mol, XLogP of 16.50, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159917323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).