4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol

C85H101F21N20O5 — CID 157278549

IUPAC4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESC.C.CC1(C)C(O)C(C)(C)C1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C(F)(F)F.CC1(C)C(O)C(C)(C)C1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C(F)(F)F.CC1(C)[C@H](O)C[C@H]1Nc1nc(NCc2cccnc2OCCC(F)(F)F)ncc1C(F)(F)F.N#Cc1cnc(NCc2cnccc2C(F)(F)F)nc1CC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H24F3N5O.C20H23F6N5O2.2C20H23F6N5O.2CH4/c24-23(25,26)18-1-2-28-10-17(18)12-30-20-29-11-16(9-27)19(31-20)8-21-4-14-3-15(5-21)7-22(32,6-14)13-21;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;2*1-17(2)14(18(3,4)15(17)32)30-13-12(20(24,25)26)9-29-16(31-13)28-8-10-7-27-6-5-11(10)19(21,22)23;;/h1-2,10-11,14-15,32H,3-8,12-13H2,(H,29,30,31);3-4,6,10,13-14,32H,5,7-9H2,1-2H3,(H2,28,29,30,31);2*5-7,9,14-15,32H,8H2,1-4H3,(H2,28,29,30,31);2*1H4/t;13-,14-;;;;/m.1..../s1
InChIKeyAZJSIRJOBHZBQA-FKJXJFMJSA-N
MW1881.84 g/mol
LogP19.38
Rot. Bonds23

About 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol

4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol (PubChem CID 157278549) has the molecular formula C85H101F21N20O5 and a molecular weight of 1881.84 g/mol. Its IUPAC name is 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol.

Molecular Properties

Compound Name4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol
PubChem CID157278549
Molecular FormulaC85H101F21N20O5
Molecular Weight1881.84 g/mol
Exact Mass1880.79
IUPAC Name4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESC.C.CC1(C)C(O)C(C)(C)C1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C(F)(F)F.CC1(C)C(O)C(C)(C)C1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C(F)(F)F.CC1(C)[C@H](O)C[C@H]1Nc1nc(NCc2cccnc2OCCC(F)(F)F)ncc1C(F)(F)F.N#Cc1cnc(NCc2cnccc2C(F)(F)F)nc1CC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H24F3N5O.C20H23F6N5O2.2C20H23F6N5O.2CH4/c24-23(25,26)18-1-2-28-10-17(18)12-30-20-29-11-16(9-27)19(31-20)8-21-4-14-3-15(5-21)7-22(32,6-14)13-21;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;2*1-17(2)14(18(3,4)15(17)32)30-13-12(20(24,25)26)9-29-16(31-13)28-8-10-7-27-6-5-11(10)19(21,22)23;;/h1-2,10-11,14-15,32H,3-8,12-13H2,(H,29,30,31);3-4,6,10,13-14,32H,5,7-9H2,1-2H3,(H2,28,29,30,31);2*5-7,9,14-15,32H,8H2,1-4H3,(H2,28,29,30,31);2*1H4/t;13-,14-;;;;/m.1..../s1
InChIKeyAZJSIRJOBHZBQA-FKJXJFMJSA-N
XLogP19.38
TPSA352.83 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001881.84
LogP ≤ 519.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Analyze 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol with MolForge

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Related Compounds

4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 76760857
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
2-[3,3-Difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561960
3-[6-[4-[[3-Cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile
CID 144775188
2-[(2-fluoro-4-methylphenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,4R)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[[2-(4-methyl-4H-triazol-3-ium-3-yl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 157050988
cis-(1S,3R)-3-[[2-[(2-methoxy-3-pyridinyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;(1R,2R,5S)-5-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 157096664
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
4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol
CID 157278550
cis-(1S,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol;cis-(1S,4R)-4-[[2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclohexan-1-ol;2-[2-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 157309465

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The IUPAC name of 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol (CID 157278549) is 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol.
What is the SMILES notation for 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The canonical SMILES for 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol is C.C.CC1(C)C(O)C(C)(C)C1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C(F)(F)F.CC1(C)C(O)C(C)(C)C1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C(F)(F)F.CC1(C)[C@H](O)C[C@H]1Nc1nc(NCc2cccnc2OCCC(F)(F)F)ncc1C(F)(F)F.N#Cc1cnc(NCc2cnccc2C(F)(F)F)nc1CC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The InChIKey is AZJSIRJOBHZBQA-FKJXJFMJSA-N. The full InChI is InChI=1S/C23H24F3N5O.C20H23F6N5O2.2C20H23F6N5O.2CH4/c24-23(25,26)18-1-2-28-10-17(18)12-30-20-29-11-16(9-27)19(31-20)8-21-4-14-3-15(5-21)7-22(32,6-14)13-21;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;2*1-17(2)14(18(3,4)15(17)32)30-13-12(20(24,25)26)9-29-16(31-13)28-8-10-7-27-6-5-11(10)19(21,22)23;;/h1-2,10-11,14-15,32H,3-8,12-13H2,(H,29,30,31);3-4,6,10,13-14,32H,5,7-9H2,1-2H3,(H2,28,29,30,31);2*5-7,9,14-15,32H,8H2,1-4H3,(H2,28,29,30,31);2*1H4/t;13-,14-;;;;/m.1..../s1.
What are the key properties of 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol?
4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol has a molecular weight of 1881.84 g/mol, XLogP of 19.38, 23 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-1-adamantyl)methyl]-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbonitrile;methane;bis(2,2,4,4-tetramethyl-3-[[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol);trans-(1R,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(3,3,3-trifluoropropoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 157278549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).