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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen

C82H117N25O4 — CID 162226139

IUPAC2-[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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESC#Cc1cnn(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.CC1(C)C[C@H](Nc2nc(NCCC3=CC=NC3)ncc2C#N)CC[C@@H]1O.COc1cccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](C)C(C)(C)C3)n2)n1.Cc1cccnc1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H30N6O.C21H28N6O.C20H25N7O.C19H26N6O.4H2/c1-15-8-9-18(12-22(15,2)3)27-20-16(13-23)14-25-21(28-20)24-11-10-17-6-5-7-19(26-17)29-4;1-14-5-4-9-23-17(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;1-19(2)9-15(3-4-16(19)26)24-17-14(10-20)12-23-18(25-17)22-8-6-13-5-7-21-11-13;;;;/h5-7,14-15,18H,8-12H2,1-4H3,(H2,24,25,27,28);4-5,9,13,16,18,28H,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);5,7,12,15-16,26H,3-4,6,8-9,11H2,1-2H3,(H2,22,23,24,25);4*1H/t15-,18+;16-,18+;16-,17+;15-,16+;;;;/m0111..../s1
InChIKeyZUUDDNSNZXNCSC-WSJWPIPNSA-N
MW1517.01 g/mol
LogP12.58
Rot. Bonds25

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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen

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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen (PubChem CID 162226139) has the molecular formula C82H117N25O4 and a molecular weight of 1517.01 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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen
PubChem CID162226139
Molecular FormulaC82H117N25O4
Molecular Weight1517.01 g/mol
Exact Mass1515.97
IUPAC Name2-[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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESC#Cc1cnn(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.CC1(C)C[C@H](Nc2nc(NCCC3=CC=NC3)ncc2C#N)CC[C@@H]1O.COc1cccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](C)C(C)(C)C3)n2)n1.Cc1cccnc1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H30N6O.C21H28N6O.C20H25N7O.C19H26N6O.4H2/c1-15-8-9-18(12-22(15,2)3)27-20-16(13-23)14-25-21(28-20)24-11-10-17-6-5-7-19(26-17)29-4;1-14-5-4-9-23-17(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;1-19(2)9-15(3-4-16(19)26)24-17-14(10-20)12-23-18(25-17)22-8-6-13-5-7-21-11-13;;;;/h5-7,14-15,18H,8-12H2,1-4H3,(H2,24,25,27,28);4-5,9,13,16,18,28H,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);5,7,12,15-16,26H,3-4,6,8-9,11H2,1-2H3,(H2,22,23,24,25);4*1H/t15-,18+;16-,18+;16-,17+;15-,16+;;;;/m0111..../s1
InChIKeyZUUDDNSNZXNCSC-WSJWPIPNSA-N
XLogP12.58
TPSA420.40 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001517.01
LogP ≤ 512.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen with MolForge

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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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen?
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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen (CID 162226139) 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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen.
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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen?
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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen is C#Cc1cnn(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.CC1(C)C[C@H](Nc2nc(NCCC3=CC=NC3)ncc2C#N)CC[C@@H]1O.COc1cccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](C)C(C)(C)C3)n2)n1.Cc1cccnc1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.[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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen?
The InChIKey is ZUUDDNSNZXNCSC-WSJWPIPNSA-N. The full InChI is InChI=1S/C22H30N6O.C21H28N6O.C20H25N7O.C19H26N6O.4H2/c1-15-8-9-18(12-22(15,2)3)27-20-16(13-23)14-25-21(28-20)24-11-10-17-6-5-7-19(26-17)29-4;1-14-5-4-9-23-17(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;1-19(2)9-15(3-4-16(19)26)24-17-14(10-20)12-23-18(25-17)22-8-6-13-5-7-21-11-13;;;;/h5-7,14-15,18H,8-12H2,1-4H3,(H2,24,25,27,28);4-5,9,13,16,18,28H,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);5,7,12,15-16,26H,3-4,6,8-9,11H2,1-2H3,(H2,22,23,24,25);4*1H/t15-,18+;16-,18+;16-,17+;15-,16+;;;;/m0111..../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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen?
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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen has a molecular weight of 1517.01 g/mol, XLogP of 12.58, 25 rotatable bonds, 11 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;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-pyrrol-3-yl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(6-methoxy-2-pyridinyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen is sourced from PubChem (CID 162226139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).