2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol

C89H110F3N25O4 — CID 159867873

About 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol

2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol (PubChem CID 159867873) has the molecular formula C89H110F3N25O4 and a molecular weight of 1651.02 g/mol. Its IUPAC name is 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol
• PubChem CID: 159867873
• Molecular Formula: C89H110F3N25O4
• Molecular Weight: 1651.02 g/mol
• Exact Mass: 1649.91
• IUPAC Name: 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol
• SMILES: CN1CCN(c2ccccc2CNc2ncc(C#N)c(NC3CCC(O)CC3)n2)CC1.Cc1cnnn1-c1ccccc1CNc1ncc(C#N)c(C[C@H]2CC[C@@H](O)C(C)(C)C2)n1.Cc1cnnn1-c1ccccc1CNc1ncc(C(F)(F)F)c(C[C@H]2CC[C@H](O)C(C)(C)C2)n1.N#Cc1cnc(NCc2ccccc2)nc1NC1CCC(O)CC1
• InChI: InChI=1S/C24H29F3N6O.C24H29N7O.C23H31N7O.C18H21N5O/c1-15-12-30-32-33(15)20-7-5-4-6-17(20)13-28-22-29-14-18(24(25,26)27)19(31-22)10-16-8-9-21(34)23(2,3)11-16;1-16-13-28-30-31(16)21-7-5-4-6-18(21)14-26-23-27-15-19(12-25)20(29-23)10-17-8-9-22(32)24(2,3)11-17;1-29-10-12-30(13-11-29)21-5-3-2-4-17(21)15-25-23-26-16-18(14-24)22(28-23)27-19-6-8-20(31)9-7-19;19-10-14-12-21-18(20-11-13-4-2-1-3-5-13)23-17(14)22-15-6-8-16(24)9-7-15/h4-7,12,14,16,21,34H,8-11,13H2,1-3H3,(H,28,29,31);4-7,13,15,17,22,32H,8-11,14H2,1-3H3,(H,26,27,29);2-5,16,19-20,31H,6-13,15H2,1H3,(H2,25,26,27,28);1-5,12,15-16,24H,6-9,11H2,(H2,20,21,22,23)/t16-,21+;17-,22-;;/m11../s1
• InChIKey: NRYOVBQQAXIMML-LYIUGGJOSA-N
• XLogP: 13.41
• TPSA: 395.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1651.02
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol?

The IUPAC name of 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol (CID 159867873) is 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol.

What is the SMILES notation for 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol?

The canonical SMILES for 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol is CN1CCN(c2ccccc2CNc2ncc(C#N)c(NC3CCC(O)CC3)n2)CC1.Cc1cnnn1-c1ccccc1CNc1ncc(C#N)c(C[C@H]2CC[C@@H](O)C(C)(C)C2)n1.Cc1cnnn1-c1ccccc1CNc1ncc(C(F)(F)F)c(C[C@H]2CC[C@H](O)C(C)(C)C2)n1.N#Cc1cnc(NCc2ccccc2)nc1NC1CCC(O)CC1.

What is the InChIKey of 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol?

The InChIKey is NRYOVBQQAXIMML-LYIUGGJOSA-N. The full InChI is InChI=1S/C24H29F3N6O.C24H29N7O.C23H31N7O.C18H21N5O/c1-15-12-30-32-33(15)20-7-5-4-6-17(20)13-28-22-29-14-18(24(25,26)27)19(31-22)10-16-8-9-21(34)23(2,3)11-16;1-16-13-28-30-31(16)21-7-5-4-6-18(21)14-26-23-27-15-19(12-25)20(29-23)10-17-8-9-22(32)24(2,3)11-17;1-29-10-12-30(13-11-29)21-5-3-2-4-17(21)15-25-23-26-16-18(14-24)22(28-23)27-19-6-8-20(31)9-7-19;19-10-14-12-21-18(20-11-13-4-2-1-3-5-13)23-17(14)22-15-6-8-16(24)9-7-15/h4-7,12,14,16,21,34H,8-11,13H2,1-3H3,(H,28,29,31);4-7,13,15,17,22,32H,8-11,14H2,1-3H3,(H,26,27,29);2-5,16,19-20,31H,6-13,15H2,1H3,(H2,25,26,27,28);1-5,12,15-16,24H,6-9,11H2,(H2,20,21,22,23)/t16-,21+;17-,22-;;/m11../s1.

What are the key properties of 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol?

2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol has a molecular weight of 1651.02 g/mol, XLogP of 13.41, 23 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]pyrimidine-5-carbonitrile;trans-(1S,4S)-2,2-dimethyl-4-[[2-[[2-(5-methyltriazol-1-yl)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 159867873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).