cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C81H92F21N21O5 — CID 158138695

IUPACcis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESC.CC1(C)[C@H](O)C[C@@H]1Nc1nc(NCc2cccnc2OCCC(F)(F)F)ncc1C(F)(F)F.CC1(O)CCC(Nc2nc(NCc3cccnc3-c3ccccc3)ncc2C(F)(F)F)CC1.COC1CC(Nc2nc(NCc3cncnc3C(F)(F)F)ncc2C(F)(F)F)C1(C)C.OC1CCC(Nc2nc(NCc3cccnc3C(F)(F)F)ncc2C(F)(F)F)CC1
InChIInChI=1S/C24H26F3N5O.C20H23F6N5O2.C18H20F6N6O.C18H19F6N5O.CH4/c1-23(33)11-9-18(10-12-23)31-21-19(24(25,26)27)15-30-22(32-21)29-14-17-8-5-13-28-20(17)16-6-3-2-4-7-16;1-18(2)13(8-14(18)32)30-15-12(20(24,25)26)10-29-17(31-15)28-9-11-4-3-6-27-16(11)33-7-5-19(21,22)23;1-16(2)11(4-12(16)31-3)29-14-10(17(19,20)21)7-27-15(30-14)26-6-9-5-25-8-28-13(9)18(22,23)24;19-17(20,21)13-9-27-16(29-15(13)28-11-3-5-12(30)6-4-11)26-8-10-2-1-7-25-14(10)18(22,23)24;/h2-8,13,15,18,33H,9-12,14H2,1H3,(H2,29,30,31,32);3-4,6,10,13-14,32H,5,7-9H2,1-2H3,(H2,28,29,30,31);5,7-8,11-12H,4,6H2,1-3H3,(H2,26,27,29,30);1-2,7,9,11-12,30H,3-6,8H2,(H2,26,27,28,29);1H4/t;13-,14+;;;/m.0.../s1
InChIKeyFTRCUWVBNMZTHZ-WYSVWMNJSA-N
MW1838.73 g/mol
LogP18.69
Rot. Bonds25

About cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol

cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 158138695) has the molecular formula C81H92F21N21O5 and a molecular weight of 1838.73 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID158138695
Molecular FormulaC81H92F21N21O5
Molecular Weight1838.73 g/mol
Exact Mass1837.73
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESC.CC1(C)[C@H](O)C[C@@H]1Nc1nc(NCc2cccnc2OCCC(F)(F)F)ncc1C(F)(F)F.CC1(O)CCC(Nc2nc(NCc3cccnc3-c3ccccc3)ncc2C(F)(F)F)CC1.COC1CC(Nc2nc(NCc3cncnc3C(F)(F)F)ncc2C(F)(F)F)C1(C)C.OC1CCC(Nc2nc(NCc3cccnc3C(F)(F)F)ncc2C(F)(F)F)CC1
InChIInChI=1S/C24H26F3N5O.C20H23F6N5O2.C18H20F6N6O.C18H19F6N5O.CH4/c1-23(33)11-9-18(10-12-23)31-21-19(24(25,26)27)15-30-22(32-21)29-14-17-8-5-13-28-20(17)16-6-3-2-4-7-16;1-18(2)13(8-14(18)32)30-15-12(20(24,25)26)10-29-17(31-15)28-9-11-4-3-6-27-16(11)33-7-5-19(21,22)23;1-16(2)11(4-12(16)31-3)29-14-10(17(19,20)21)7-27-15(30-14)26-6-9-5-25-8-28-13(9)18(22,23)24;19-17(20,21)13-9-27-16(29-15(13)28-11-3-5-12(30)6-4-11)26-8-10-2-1-7-25-14(10)18(22,23)24;/h2-8,13,15,18,33H,9-12,14H2,1H3,(H2,29,30,31,32);3-4,6,10,13-14,32H,5,7-9H2,1-2H3,(H2,28,29,30,31);5,7-8,11-12H,4,6H2,1-3H3,(H2,26,27,29,30);1-2,7,9,11-12,30H,3-6,8H2,(H2,26,27,28,29);1H4/t;13-,14+;;;/m.0.../s1
InChIKeyFTRCUWVBNMZTHZ-WYSVWMNJSA-N
XLogP18.69
TPSA342.96 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001838.73
LogP ≤ 518.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Analyze cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[Difluoro-(4-fluorophenyl)methyl]-6-[[5-(4-fluorophenoxy)-2-pyridinyl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 72705469
4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
CID 58325233
(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
cis-(1S,4R)-4-[[2-[(2-ethoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol
CID 124118436
4-[[2-[[2-(4-Methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 124118437
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
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
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
4-[(4-Hydroxycyclohexyl)amino]-2-[[2-[4-[[1-methoxy-2,2-dimethyl-3-[[2-[[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]phenoxy]phenyl]methylamino]pyrimidine-5-carbonitrile
CID 131992263
4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420001
4-[5-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420002
cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine
CID 142517826

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 158138695) is cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol is C.CC1(C)[C@H](O)C[C@@H]1Nc1nc(NCc2cccnc2OCCC(F)(F)F)ncc1C(F)(F)F.CC1(O)CCC(Nc2nc(NCc3cccnc3-c3ccccc3)ncc2C(F)(F)F)CC1.COC1CC(Nc2nc(NCc3cncnc3C(F)(F)F)ncc2C(F)(F)F)C1(C)C.OC1CCC(Nc2nc(NCc3cccnc3C(F)(F)F)ncc2C(F)(F)F)CC1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is FTRCUWVBNMZTHZ-WYSVWMNJSA-N. The full InChI is InChI=1S/C24H26F3N5O.C20H23F6N5O2.C18H20F6N6O.C18H19F6N5O.CH4/c1-23(33)11-9-18(10-12-23)31-21-19(24(25,26)27)15-30-22(32-21)29-14-17-8-5-13-28-20(17)16-6-3-2-4-7-16;1-18(2)13(8-14(18)32)30-15-12(20(24,25)26)10-29-17(31-15)28-9-11-4-3-6-27-16(11)33-7-5-19(21,22)23;1-16(2)11(4-12(16)31-3)29-14-10(17(19,20)21)7-27-15(30-14)26-6-9-5-25-8-28-13(9)18(22,23)24;19-17(20,21)13-9-27-16(29-15(13)28-11-3-5-12(30)6-4-11)26-8-10-2-1-7-25-14(10)18(22,23)24;/h2-8,13,15,18,33H,9-12,14H2,1H3,(H2,29,30,31,32);3-4,6,10,13-14,32H,5,7-9H2,1-2H3,(H2,28,29,30,31);5,7-8,11-12H,4,6H2,1-3H3,(H2,26,27,29,30);1-2,7,9,11-12,30H,3-6,8H2,(H2,26,27,28,29);1H4/t;13-,14+;;;/m.0.../s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 1838.73 g/mol, XLogP of 18.69, 25 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol;methane;4-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-(trifluoromethyl)-2-N-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine-2,4-diamine;1-methyl-4-[[2-[(2-phenyl-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 158138695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).