cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane

C81H105F9N22O6 — CID 157230705

IUPACcis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane
SMILESC.CC(C)c1ncccc1CNc1ncc(C#N)c(NC2CCC(C)(O)CC2)n1.CCOc1ncccc1CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.CCOc1ncccc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1.Cc1cc(C(F)(F)F)c(CNc2ncc(C(F)(F)F)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cn1
InChIInChI=1S/C21H25F6N5O.C21H28N6O.C19H24F3N5O2.C19H24N6O2.CH4/c1-11-6-14(20(22,23)24)12(8-28-11)9-29-18-30-10-15(21(25,26)27)17(32-18)31-13-4-5-16(33)19(2,3)7-13;1-14(2)18-15(5-4-10-23-18)12-24-20-25-13-16(11-22)19(27-20)26-17-6-8-21(3,28)9-7-17;1-4-29-16-11(6-5-7-23-16)9-24-17-25-10-12(19(20,21)22)15(27-17)26-13-8-14(28)18(13,2)3;1-4-27-17-12(6-5-7-21-17)10-22-18-23-11-13(9-20)16(25-18)24-14-8-15(26)19(14,2)3;/h6,8,10,13,16,33H,4-5,7,9H2,1-3H3,(H2,29,30,31,32);4-5,10,13-14,17,28H,6-9,12H2,1-3H3,(H2,24,25,26,27);5-7,10,13-14,28H,4,8-9H2,1-3H3,(H2,24,25,26,27);5-7,11,14-15,26H,4,8,10H2,1-3H3,(H2,22,23,24,25);1H4/t13-,16+;;13-,14+;14-,15+;/m1.11./s1
InChIKeyAUBJAJHIWRPTBD-FASWMFNOSA-N
MW1653.86 g/mol
LogP15.20
Rot. Bonds25

About cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane

cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane (PubChem CID 157230705) has the molecular formula C81H105F9N22O6 and a molecular weight of 1653.86 g/mol. Its IUPAC name is cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane.

Molecular Properties

Compound Namecis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane
PubChem CID157230705
Molecular FormulaC81H105F9N22O6
Molecular Weight1653.86 g/mol
Exact Mass1652.84
IUPAC Namecis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane
SMILESC.CC(C)c1ncccc1CNc1ncc(C#N)c(NC2CCC(C)(O)CC2)n1.CCOc1ncccc1CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.CCOc1ncccc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1.Cc1cc(C(F)(F)F)c(CNc2ncc(C(F)(F)F)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cn1
InChIInChI=1S/C21H25F6N5O.C21H28N6O.C19H24F3N5O2.C19H24N6O2.CH4/c1-11-6-14(20(22,23)24)12(8-28-11)9-29-18-30-10-15(21(25,26)27)17(32-18)31-13-4-5-16(33)19(2,3)7-13;1-14(2)18-15(5-4-10-23-18)12-24-20-25-13-16(11-22)19(27-20)26-17-6-8-21(3,28)9-7-17;1-4-29-16-11(6-5-7-23-16)9-24-17-25-10-12(19(20,21)22)15(27-17)26-13-8-14(28)18(13,2)3;1-4-27-17-12(6-5-7-21-17)10-22-18-23-11-13(9-20)16(25-18)24-14-8-15(26)19(14,2)3;/h6,8,10,13,16,33H,4-5,7,9H2,1-3H3,(H2,29,30,31,32);4-5,10,13-14,17,28H,6-9,12H2,1-3H3,(H2,24,25,26,27);5-7,10,13-14,28H,4,8-9H2,1-3H3,(H2,24,25,26,27);5-7,11,14-15,26H,4,8,10H2,1-3H3,(H2,22,23,24,25);1H4/t13-,16+;;13-,14+;14-,15+;/m1.11./s1
InChIKeyAUBJAJHIWRPTBD-FASWMFNOSA-N
XLogP15.20
TPSA397.88 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001653.86
LogP ≤ 515.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118182913
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
CID 124118425
(1S)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 124118426
2-[[2-(2-fluoroethoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 124118434
cis-(1S,4R)-4-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol
CID 124118436
cis-(1S,4R)-4-[[2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol
CID 124118439
2-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 124118441
2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 124118456
2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 124118496
cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 126500510
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile
CID 126500513
cis-(1S,4R)-2-[2-[4-[5-[[[4-[(4-hydroxy-4-methylcyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrimidin-4-yl]oxyphenyl]ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 131992213

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane?
The IUPAC name of cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane (CID 157230705) is cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane.
What is the SMILES notation for cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane?
The canonical SMILES for cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane is C.CC(C)c1ncccc1CNc1ncc(C#N)c(NC2CCC(C)(O)CC2)n1.CCOc1ncccc1CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.CCOc1ncccc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1.Cc1cc(C(F)(F)F)c(CNc2ncc(C(F)(F)F)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cn1.
What is the InChIKey of cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane?
The InChIKey is AUBJAJHIWRPTBD-FASWMFNOSA-N. The full InChI is InChI=1S/C21H25F6N5O.C21H28N6O.C19H24F3N5O2.C19H24N6O2.CH4/c1-11-6-14(20(22,23)24)12(8-28-11)9-29-18-30-10-15(21(25,26)27)17(32-18)31-13-4-5-16(33)19(2,3)7-13;1-14(2)18-15(5-4-10-23-18)12-24-20-25-13-16(11-22)19(27-20)26-17-6-8-21(3,28)9-7-17;1-4-29-16-11(6-5-7-23-16)9-24-17-25-10-12(19(20,21)22)15(27-17)26-13-8-14(28)18(13,2)3;1-4-27-17-12(6-5-7-21-17)10-22-18-23-11-13(9-20)16(25-18)24-14-8-15(26)19(14,2)3;/h6,8,10,13,16,33H,4-5,7,9H2,1-3H3,(H2,29,30,31,32);4-5,10,13-14,17,28H,6-9,12H2,1-3H3,(H2,24,25,26,27);5-7,10,13-14,28H,4,8-9H2,1-3H3,(H2,24,25,26,27);5-7,11,14-15,26H,4,8,10H2,1-3H3,(H2,22,23,24,25);1H4/t13-,16+;;13-,14+;14-,15+;/m1.11./s1.
What are the key properties of cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane?
cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane has a molecular weight of 1653.86 g/mol, XLogP of 15.20, 25 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-2,2-dimethyl-4-[[2-[[6-methyl-4-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;cis-(1S,3R)-3-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;2-[(2-ethoxy-3-pyridinyl)methylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[(2-propan-2-yl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile;methane is sourced from PubChem (CID 157230705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).