4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C84H121F3N28O — CID 161012115

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Nc2nc(NCCn3ccc(-c4ccccc4)n3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Nc2nc(NCCn3cccn3)ncc2C#N)CC1(C)C.Cc1cc(C(F)(F)F)nn1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.Cc1cnn(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](C)C(C)(C)C3)n2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H31N7.C20H26F3N7O.C20H29N7.C19H27N7.4H2/c1-18-9-10-21(15-25(18,2)3)29-23-20(16-26)17-28-24(30-23)27-12-14-32-13-11-22(31-32)19-7-5-4-6-8-19;1-12-8-15(20(21,22)23)29-30(12)7-6-25-18-26-11-13(10-24)17(28-18)27-14-4-5-16(31)19(2,3)9-14;1-14-11-24-27(13-14)8-7-22-19-23-12-16(10-21)18(26-19)25-17-6-5-15(2)20(3,4)9-17;1-14-5-6-16(11-19(14,2)3)24-17-15(12-20)13-22-18(25-17)21-8-10-26-9-4-7-23-26;;;;/h4-8,11,13,17-18,21H,9-10,12,14-15H2,1-3H3,(H2,27,28,29,30);8,11,14,16,31H,4-7,9H2,1-3H3,(H2,25,26,27,28);11-13,15,17H,5-9H2,1-4H3,(H2,22,23,25,26);4,7,9,13-14,16H,5-6,8,10-11H2,1-3H3,(H2,21,22,24,25);4*1H/t18-,21+;14-,16+;15-,17+;14-,16+;;;;/m0100..../s1
InChIKeyTXGIPVVINLHIJB-VCDWLMCMSA-N
MW1596.08 g/mol
LogP16.15
Rot. Bonds25

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 161012115) has the molecular formula C84H121F3N28O and a molecular weight of 1596.08 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID161012115
Molecular FormulaC84H121F3N28O
Molecular Weight1596.08 g/mol
Exact Mass1595.02
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Nc2nc(NCCn3ccc(-c4ccccc4)n3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Nc2nc(NCCn3cccn3)ncc2C#N)CC1(C)C.Cc1cc(C(F)(F)F)nn1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.Cc1cnn(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](C)C(C)(C)C3)n2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H31N7.C20H26F3N7O.C20H29N7.C19H27N7.4H2/c1-18-9-10-21(15-25(18,2)3)29-23-20(16-26)17-28-24(30-23)27-12-14-32-13-11-22(31-32)19-7-5-4-6-8-19;1-12-8-15(20(21,22)23)29-30(12)7-6-25-18-26-11-13(10-24)17(28-18)27-14-4-5-16(31)19(2,3)9-14;1-14-11-24-27(13-14)8-7-22-19-23-12-16(10-21)18(26-19)25-17-6-5-15(2)20(3,4)9-17;1-14-5-6-16(11-19(14,2)3)24-17-15(12-20)13-22-18(25-17)21-8-10-26-9-4-7-23-26;;;;/h4-8,11,13,17-18,21H,9-10,12,14-15H2,1-3H3,(H2,27,28,29,30);8,11,14,16,31H,4-7,9H2,1-3H3,(H2,25,26,27,28);11-13,15,17H,5-9H2,1-4H3,(H2,22,23,25,26);4,7,9,13-14,16H,5-6,8,10-11H2,1-3H3,(H2,21,22,24,25);4*1H/t18-,21+;14-,16+;15-,17+;14-,16+;;;;/m0100..../s1
InChIKeyTXGIPVVINLHIJB-VCDWLMCMSA-N
XLogP16.15
TPSA386.03 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.08
LogP ≤ 516.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-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 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 161012115) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is C[C@H]1CC[C@@H](Nc2nc(NCCn3ccc(-c4ccccc4)n3)ncc2C#N)CC1(C)C.C[C@H]1CC[C@@H](Nc2nc(NCCn3cccn3)ncc2C#N)CC1(C)C.Cc1cc(C(F)(F)F)nn1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.Cc1cnn(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](C)C(C)(C)C3)n2)c1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is TXGIPVVINLHIJB-VCDWLMCMSA-N. The full InChI is InChI=1S/C25H31N7.C20H26F3N7O.C20H29N7.C19H27N7.4H2/c1-18-9-10-21(15-25(18,2)3)29-23-20(16-26)17-28-24(30-23)27-12-14-32-13-11-22(31-32)19-7-5-4-6-8-19;1-12-8-15(20(21,22)23)29-30(12)7-6-25-18-26-11-13(10-24)17(28-18)27-14-4-5-16(31)19(2,3)9-14;1-14-11-24-27(13-14)8-7-22-19-23-12-16(10-21)18(26-19)25-17-6-5-15(2)20(3,4)9-17;1-14-5-6-16(11-19(14,2)3)24-17-15(12-20)13-22-18(25-17)21-8-10-26-9-4-7-23-26;;;;/h4-8,11,13,17-18,21H,9-10,12,14-15H2,1-3H3,(H2,27,28,29,30);8,11,14,16,31H,4-7,9H2,1-3H3,(H2,25,26,27,28);11-13,15,17H,5-9H2,1-4H3,(H2,22,23,25,26);4,7,9,13-14,16H,5-6,8,10-11H2,1-3H3,(H2,21,22,24,25);4*1H/t18-,21+;14-,16+;15-,17+;14-,16+;;;;/m0100..../s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1596.08 g/mol, XLogP of 16.15, 25 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-(3-phenylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 161012115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).