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

C77H88F14N20O5 — CID 157096664

About 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

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 (PubChem CID 157096664) has the molecular formula C77H88F14N20O5 and a molecular weight of 1639.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157096664
• Molecular Formula: C77H88F14N20O5
• Molecular Weight: 1639.66 g/mol
• Exact Mass: 1638.70
• IUPAC Name: 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
• SMILES: CC1(C)[C@@H](CO)C[C@H]1Nc1nc(NCc2ccccc2C(F)(F)F)ncc1C#N.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cccnc2C(F)(F)F)ncc1C#N.COc1ncccc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1.C[C@@H]1CC[C@H](Nc2nc(CCc3cnccc3C(C)(F)F)ncc2C(F)(F)F)C[C@H]1O
• InChI: InChI=1S/C21H25F5N4O.C20H22F3N5O.C18H19F3N6O.C18H22F3N5O2/c1-12-3-5-14(9-17(12)31)29-19-16(21(24,25)26)11-28-18(30-19)6-4-13-10-27-8-7-15(13)20(2,22)23;1-19(2)14(11-29)7-16(19)27-17-13(8-24)10-26-18(28-17)25-9-12-5-3-4-6-15(12)20(21,22)23;1-17(2)12(6-13(17)28)26-15-11(7-22)9-25-16(27-15)24-8-10-4-3-5-23-14(10)18(19,20)21;1-17(2)12(7-13(17)27)25-14-11(18(19,20)21)9-24-16(26-14)23-8-10-5-4-6-22-15(10)28-3/h7-8,10-12,14,17,31H,3-6,9H2,1-2H3,(H,28,29,30);3-6,10,14,16,29H,7,9,11H2,1-2H3,(H2,25,26,27,28);3-5,9,12-13,28H,6,8H2,1-2H3,(H2,24,25,26,27);4-6,9,12-13,27H,7-8H2,1-3H3,(H2,23,24,25,26)/t12-,14+,17-;14-,16-;2*12-,13+/m1111/s1
• InChIKey: AFHDVEGMKJANIR-RBTKRJAESA-N
• XLogP: 14.57
• TPSA: 363.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1639.66
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)[C@@H](CO)C[C@H]1Nc1nc(NCc2ccccc2C(F)(F)F)ncc1C#N.CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cccnc2C(F)(F)F)ncc1C#N.COc1ncccc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1.C[C@@H]1CC[C@H](Nc2nc(CCc3cnccc3C(C)(F)F)ncc2C(F)(F)F)C[C@H]1O.

What is the InChIKey of 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?

The InChIKey is AFHDVEGMKJANIR-RBTKRJAESA-N. The full InChI is InChI=1S/C21H25F5N4O.C20H22F3N5O.C18H19F3N6O.C18H22F3N5O2/c1-12-3-5-14(9-17(12)31)29-19-16(21(24,25)26)11-28-18(30-19)6-4-13-10-27-8-7-15(13)20(2,22)23;1-19(2)14(11-29)7-16(19)27-17-13(8-24)10-26-18(28-17)25-9-12-5-3-4-6-15(12)20(21,22)23;1-17(2)12(6-13(17)28)26-15-11(7-22)9-25-16(27-15)24-8-10-4-3-5-23-14(10)18(19,20)21;1-17(2)12(7-13(17)27)25-14-11(18(19,20)21)9-24-16(26-14)23-8-10-5-4-6-22-15(10)28-3/h7-8,10-12,14,17,31H,3-6,9H2,1-2H3,(H,28,29,30);3-6,10,14,16,29H,7,9,11H2,1-2H3,(H2,25,26,27,28);3-5,9,12-13,28H,6,8H2,1-2H3,(H2,24,25,26,27);4-6,9,12-13,27H,7-8H2,1-3H3,(H2,23,24,25,26)/t12-,14+,17-;14-,16-;2*12-,13+/m1111/s1.

What are the key properties of 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?

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 has a molecular weight of 1639.66 g/mol, XLogP of 14.57, 23 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157096664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).