2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C76H102N18O4 — CID 159880115

IUPAC2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC=C(c1cccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1)N(C)C.COCCOc1ccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](C)C(C)(C)C3)n2)cc1.Cc1cc(C)n(-c2ccc(CCNc3ncc(C#N)c(N[C@@H]4CC[C@H](O)C(C)(C)C4)n3)cc2)n1
InChIInChI=1S/C26H33N7O.C25H34N6O.C25H35N5O2/c1-17-13-18(2)33(32-17)22-8-5-19(6-9-22)11-12-28-25-29-16-20(15-27)24(31-25)30-21-7-10-23(34)26(3,4)14-21;1-17(31(4)5)19-8-6-7-18(13-19)11-12-27-24-28-16-20(15-26)23(30-24)29-21-9-10-22(32)25(2,3)14-21;1-18-5-8-21(15-25(18,2)3)29-23-20(16-26)17-28-24(30-23)27-12-11-19-6-9-22(10-7-19)32-14-13-31-4/h5-6,8-9,13,16,21,23,34H,7,10-12,14H2,1-4H3,(H2,28,29,30,31);6-8,13,16,21-22,32H,1,9-12,14H2,2-5H3,(H2,27,28,29,30);6-7,9-10,17-18,21H,5,8,11-15H2,1-4H3,(H2,27,28,29,30)/t21-,23+;21-,22+;18-,21+/m110/s1
InChIKeyNTKMUCICXREXQV-VXXHHGIQSA-N
MW1331.77 g/mol
LogP12.70
Rot. Bonds25

About 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 159880115) has the molecular formula C76H102N18O4 and a molecular weight of 1331.77 g/mol. Its IUPAC name is 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID159880115
Molecular FormulaC76H102N18O4
Molecular Weight1331.77 g/mol
Exact Mass1330.83
IUPAC Name2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC=C(c1cccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1)N(C)C.COCCOc1ccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](C)C(C)(C)C3)n2)cc1.Cc1cc(C)n(-c2ccc(CCNc3ncc(C#N)c(N[C@@H]4CC[C@H](O)C(C)(C)C4)n3)cc2)n1
InChIInChI=1S/C26H33N7O.C25H34N6O.C25H35N5O2/c1-17-13-18(2)33(32-17)22-8-5-19(6-9-22)11-12-28-25-29-16-20(15-27)24(31-25)30-21-7-10-23(34)26(3,4)14-21;1-17(31(4)5)19-8-6-7-18(13-19)11-12-27-24-28-16-20(15-26)23(30-24)29-21-9-10-22(32)25(2,3)14-21;1-18-5-8-21(15-25(18,2)3)29-23-20(16-26)17-28-24(30-23)27-12-11-19-6-9-22(10-7-19)32-14-13-31-4/h5-6,8-9,13,16,21,23,34H,7,10-12,14H2,1-4H3,(H2,28,29,30,31);6-8,13,16,21-22,32H,1,9-12,14H2,2-5H3,(H2,27,28,29,30);6-7,9-10,17-18,21H,5,8,11-15H2,1-4H3,(H2,27,28,29,30)/t21-,23+;21-,22+;18-,21+/m110/s1
InChIKeyNTKMUCICXREXQV-VXXHHGIQSA-N
XLogP12.70
TPSA300.87 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001331.77
LogP ≤ 512.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)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-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 159880115) is 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is C=C(c1cccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1)N(C)C.COCCOc1ccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](C)C(C)(C)C3)n2)cc1.Cc1cc(C)n(-c2ccc(CCNc3ncc(C#N)c(N[C@@H]4CC[C@H](O)C(C)(C)C4)n3)cc2)n1.
What is the InChIKey of 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NTKMUCICXREXQV-VXXHHGIQSA-N. The full InChI is InChI=1S/C26H33N7O.C25H34N6O.C25H35N5O2/c1-17-13-18(2)33(32-17)22-8-5-19(6-9-22)11-12-28-25-29-16-20(15-27)24(31-25)30-21-7-10-23(34)26(3,4)14-21;1-17(31(4)5)19-8-6-7-18(13-19)11-12-27-24-28-16-20(15-26)23(30-24)29-21-9-10-22(32)25(2,3)14-21;1-18-5-8-21(15-25(18,2)3)29-23-20(16-26)17-28-24(30-23)27-12-11-19-6-9-22(10-7-19)32-14-13-31-4/h5-6,8-9,13,16,21,23,34H,7,10-12,14H2,1-4H3,(H2,28,29,30,31);6-8,13,16,21-22,32H,1,9-12,14H2,2-5H3,(H2,27,28,29,30);6-7,9-10,17-18,21H,5,8,11-15H2,1-4H3,(H2,27,28,29,30)/t21-,23+;21-,22+;18-,21+/m110/s1.
What are the key properties of 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1331.77 g/mol, XLogP of 12.70, 25 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1-(dimethylamino)ethenyl]phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(2-methoxyethoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159880115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).