(1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C98H109F3N28O6 — CID 161467832

About (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

(1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 161467832) has the molecular formula C98H109F3N28O6 and a molecular weight of 1832.13 g/mol. Its IUPAC name is (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 161467832
• Molecular Formula: C98H109F3N28O6
• Molecular Weight: 1832.13 g/mol
• Exact Mass: 1830.90
• IUPAC Name: (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CCCC(F)(F)[C@@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CCCC[C@H](O)[C@@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CCC[C@@H](F)[C@@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCCC[C@@H](O)[C@H]4O)n3)c2)cn1
• InChI: InChI=1S/2C25H29N7O2.C24H25F2N7O.C24H26FN7O/c2*1-31-14-18(11-27-31)16-6-5-7-17(10-16)24-26-13-20(19-12-28-32(2)15-19)25(30-24)29-21-8-3-4-9-22(33)23(21)34;1-32-13-17(10-28-32)15-5-3-6-16(9-15)22-27-12-19(18-11-29-33(2)14-18)23(31-22)30-20-7-4-8-24(25,26)21(20)34;1-31-13-17(10-27-31)15-5-3-6-16(9-15)23-26-12-19(18-11-28-32(2)14-18)24(30-23)29-21-8-4-7-20(25)22(21)33/h2*5-7,10-15,21-23,33-34H,3-4,8-9H2,1-2H3,(H,26,29,30);3,5-6,9-14,20-21,34H,4,7-8H2,1-2H3,(H,27,30,31);3,5-6,9-14,20-22,33H,4,7-8H2,1-2H3,(H,26,29,30)/t2*21-,22+,23-;20-,21-;20-,21-,22+/m1011/s1
• InChIKey: WCRGOYJLTSJXAL-POOSEJDUSA-N
• XLogP: 13.56
• TPSA: 415.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.13
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 161467832) is (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CCCC(F)(F)[C@@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CCCC[C@H](O)[C@@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CCC[C@@H](F)[C@@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCCC[C@@H](O)[C@H]4O)n3)c2)cn1.

What is the InChIKey of (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is WCRGOYJLTSJXAL-POOSEJDUSA-N. The full InChI is InChI=1S/2C25H29N7O2.C24H25F2N7O.C24H26FN7O/c2*1-31-14-18(11-27-31)16-6-5-7-17(10-16)24-26-13-20(19-12-28-32(2)15-19)25(30-24)29-21-8-3-4-9-22(33)23(21)34;1-32-13-17(10-28-32)15-5-3-6-16(9-15)22-27-12-19(18-11-29-33(2)14-18)23(31-22)30-20-7-4-8-24(25,26)21(20)34;1-31-13-17(10-27-31)15-5-3-6-16(9-15)23-26-12-19(18-11-28-32(2)14-18)24(30-23)29-21-8-4-7-20(25)22(21)33/h2*5-7,10-15,21-23,33-34H,3-4,8-9H2,1-2H3,(H,26,29,30);3,5-6,9-14,20-21,34H,4,7-8H2,1-2H3,(H,27,30,31);3,5-6,9-14,20-22,33H,4,7-8H2,1-2H3,(H,26,29,30)/t2*21-,22+,23-;20-,21-;20-,21-,22+/m1011/s1.

What are the key properties of (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?

(1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 1832.13 g/mol, XLogP of 13.56, 20 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1S,2R,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;(1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol;trans-(1R,6R)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 161467832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).