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

C81H121N27O2 — CID 159131880

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

2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 159131880) has the molecular formula C81H121N27O2 and a molecular weight of 1505.05 g/mol. Its IUPAC name is 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 159131880
• Molecular Formula: C81H121N27O2
• Molecular Weight: 1505.05 g/mol
• Exact Mass: 1504.02
• IUPAC Name: 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
• SMILES: C.C#Cc1cnn(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.C[C@H]1CC[C@@H](Nc2nc(NCCn3cccn3)ncc2C#N)CC1(C)C.Cc1cccnc1CCNc1ncc(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]
• InChI: InChI=1S/C21H28N6O.C20H25N7O.C20H29N7.C19H27N7.CH4.4H2/c1-14-5-4-9-23-17(14)8-10-24-20-25-13-15(12-22)19(27-20)26-16-6-7-18(28)21(2,3)11-16;1-4-14-11-24-27(13-14)8-7-22-19-23-12-15(10-21)18(26-19)25-16-5-6-17(28)20(2,3)9-16;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;;;;;/h4-5,9,13,16,18,28H,6-8,10-11H2,1-3H3,(H2,24,25,26,27);1,11-13,16-17,28H,5-9H2,2-3H3,(H2,22,23,25,26);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);1H4;4*1H/t16-,18+;16-,17+;15-,17+;14-,16+;;;;;/m1100...../s1
• InChIKey: KGZPGRZEPSPGQB-HWCGKLGSSA-N
• XLogP: 13.54
• TPSA: 401.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1505.05
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 159131880) is 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is C.C#Cc1cnn(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.C[C@H]1CC[C@@H](Nc2nc(NCCn3cccn3)ncc2C#N)CC1(C)C.Cc1cccnc1CCNc1ncc(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 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is KGZPGRZEPSPGQB-HWCGKLGSSA-N. The full InChI is InChI=1S/C21H28N6O.C20H25N7O.C20H29N7.C19H27N7.CH4.4H2/c1-14-5-4-9-23-17(14)8-10-24-20-25-13-15(12-22)19(27-20)26-16-6-7-18(28)21(2,3)11-16;1-4-14-11-24-27(13-14)8-7-22-19-23-12-15(10-21)18(26-19)25-16-5-6-17(28)20(2,3)9-16;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;;;;;/h4-5,9,13,16,18,28H,6-8,10-11H2,1-3H3,(H2,24,25,26,27);1,11-13,16-17,28H,5-9H2,2-3H3,(H2,22,23,25,26);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);1H4;4*1H/t16-,18+;16-,17+;15-,17+;14-,16+;;;;;/m1100...../s1.

What are the key properties of 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1505.05 g/mol, XLogP of 13.54, 24 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-ethynylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(3-methyl-2-pyridinyl)ethylamino]pyrimidine-5-carbonitrile;methane;2-[2-(4-methylpyrazol-1-yl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-(2-pyrazol-1-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159131880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).