4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C75H110F3N27O3 — CID 159189676

IUPAC4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC.C.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccccn2)ncc1C#N.C[C@H]1CC[C@@H](Nc2nc(NCCn3cncn3)ncc2C#N)CC1(C)C.Cc1cc(C(F)(F)F)nn1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.Cc1cccnc1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H24N6O.C18H22F3N7O.C18H26N8.C18H22N6O.2CH4.4H2/c1-12-5-4-7-21-14(12)6-8-22-18-23-11-13(10-20)17(25-18)24-15-9-16(26)19(15,2)3;1-10-6-13(18(19,20)21)27-28(10)5-4-23-16-24-9-11(8-22)15(26-16)25-12-7-14(29)17(12,2)3;1-13-4-5-15(8-18(13,2)3)24-16-14(9-19)10-22-17(25-16)21-6-7-26-12-20-11-23-26;1-18(2)14(9-15(18)25)23-16-12(10-19)11-22-17(24-16)21-8-6-13-5-3-4-7-20-13;;;;;;/h4-5,7,11,15-16,26H,6,8-9H2,1-3H3,(H2,22,23,24,25);6,9,12,14,29H,4-5,7H2,1-3H3,(H2,23,24,25,26);10-13,15H,4-8H2,1-3H3,(H2,21,22,24,25);3-5,7,11,14-15,25H,6,8-9H2,1-2H3,(H2,21,22,23,24);2*1H4;4*1H/t15-,16+;12-,14+;13-,15+;14-,15+;;;;;;/m1101....../s1
InChIKeyKNXUFINUXLXBNH-UMJZFMNISA-N
MW1494.88 g/mol
LogP11.74
Rot. Bonds24

About 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 159189676) has the molecular formula C75H110F3N27O3 and a molecular weight of 1494.88 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID159189676
Molecular FormulaC75H110F3N27O3
Molecular Weight1494.88 g/mol
Exact Mass1493.92
IUPAC Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC.C.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccccn2)ncc1C#N.C[C@H]1CC[C@@H](Nc2nc(NCCn3cncn3)ncc2C#N)CC1(C)C.Cc1cc(C(F)(F)F)nn1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.Cc1cccnc1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H24N6O.C18H22F3N7O.C18H26N8.C18H22N6O.2CH4.4H2/c1-12-5-4-7-21-14(12)6-8-22-18-23-11-13(10-20)17(25-18)24-15-9-16(26)19(15,2)3;1-10-6-13(18(19,20)21)27-28(10)5-4-23-16-24-9-11(8-22)15(26-16)25-12-7-14(29)17(12,2)3;1-13-4-5-15(8-18(13,2)3)24-16-14(9-19)10-22-17(25-16)21-6-7-26-12-20-11-23-26;1-18(2)14(9-15(18)25)23-16-12(10-19)11-22-17(24-16)21-8-6-13-5-3-4-7-20-13;;;;;;/h4-5,7,11,15-16,26H,6,8-9H2,1-3H3,(H2,22,23,24,25);6,9,12,14,29H,4-5,7H2,1-3H3,(H2,23,24,25,26);10-13,15H,4-8H2,1-3H3,(H2,21,22,24,25);3-5,7,11,14-15,25H,6,8-9H2,1-2H3,(H2,21,22,23,24);2*1H4;4*1H/t15-,16+;12-,14+;13-,15+;14-,15+;;;;;;/m1101....../s1
InChIKeyKNXUFINUXLXBNH-UMJZFMNISA-N
XLogP11.74
TPSA429.52 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001494.88
LogP ≤ 511.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Analyze 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)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 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 159189676) is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is C.C.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccccn2)ncc1C#N.C[C@H]1CC[C@@H](Nc2nc(NCCn3cncn3)ncc2C#N)CC1(C)C.Cc1cc(C(F)(F)F)nn1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.Cc1cccnc1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is KNXUFINUXLXBNH-UMJZFMNISA-N. The full InChI is InChI=1S/C19H24N6O.C18H22F3N7O.C18H26N8.C18H22N6O.2CH4.4H2/c1-12-5-4-7-21-14(12)6-8-22-18-23-11-13(10-20)17(25-18)24-15-9-16(26)19(15,2)3;1-10-6-13(18(19,20)21)27-28(10)5-4-23-16-24-9-11(8-22)15(26-16)25-12-7-14(29)17(12,2)3;1-13-4-5-15(8-18(13,2)3)24-16-14(9-19)10-22-17(25-16)21-6-7-26-12-20-11-23-26;1-18(2)14(9-15(18)25)23-16-12(10-19)11-22-17(24-16)21-8-6-13-5-3-4-7-20-13;;;;;;/h4-5,7,11,15-16,26H,6,8-9H2,1-3H3,(H2,22,23,24,25);6,9,12,14,29H,4-5,7H2,1-3H3,(H2,23,24,25,26);10-13,15H,4-8H2,1-3H3,(H2,21,22,24,25);3-5,7,11,14-15,25H,6,8-9H2,1-2H3,(H2,21,22,23,24);2*1H4;4*1H/t15-,16+;12-,14+;13-,15+;14-,15+;;;;;;/m1101....../s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1494.88 g/mol, XLogP of 11.74, 24 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carbonitrile;methane;molecular hydrogen;2-[2-(1,2,4-triazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159189676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).