(1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol

C50H58FN15O2 — CID 158781509

About (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol

(1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol (PubChem CID 158781509) has the molecular formula C50H58FN15O2 and a molecular weight of 920.12 g/mol. Its IUPAC name is (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol.

Molecular Properties

• Compound Name: (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol
• PubChem CID: 158781509
• Molecular Formula: C50H58FN15O2
• Molecular Weight: 920.12 g/mol
• Exact Mass: 919.49
• IUPAC Name: (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol
• SMILES: CN[C@H]1CCCC[C@H](Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)[C@@H]1O.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@@H](F)[C@H]4O)n3)c2)cn1
• InChI: InChI=1S/C26H32N8O.C24H26FN7O/c1-27-22-9-4-5-10-23(24(22)35)31-26-21(20-13-30-34(3)16-20)14-28-25(32-26)18-8-6-7-17(11-18)19-12-29-33(2)15-19;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/h6-8,11-16,22-24,27,35H,4-5,9-10H2,1-3H3,(H,28,31,32);3,5-6,9-14,20-22,33H,4,7-8H2,1-2H3,(H,26,29,30)/t22-,23-,24+;20-,21+,22-/m01/s1
• InChIKey: IRDGZHKNHBBVOI-MMWWVZGKSA-N
• XLogP: 6.86
• TPSA: 199.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.12
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol?

The IUPAC name of (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol (CID 158781509) is (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol.

What is the SMILES notation for (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol?

The canonical SMILES for (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol is CN[C@H]1CCCC[C@H](Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)[C@@H]1O.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@@H](F)[C@H]4O)n3)c2)cn1.

What is the InChIKey of (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol?

The InChIKey is IRDGZHKNHBBVOI-MMWWVZGKSA-N. The full InChI is InChI=1S/C26H32N8O.C24H26FN7O/c1-27-22-9-4-5-10-23(24(22)35)31-26-21(20-13-30-34(3)16-20)14-28-25(32-26)18-8-6-7-17(11-18)19-12-29-33(2)15-19;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/h6-8,11-16,22-24,27,35H,4-5,9-10H2,1-3H3,(H,28,31,32);3,5-6,9-14,20-22,33H,4,7-8H2,1-2H3,(H,26,29,30)/t22-,23-,24+;20-,21+,22-/m01/s1.

What are the key properties of (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol?

(1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol has a molecular weight of 920.12 g/mol, XLogP of 6.86, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(1R,2S,7S)-2-(methylamino)-7-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptan-1-ol is sourced from PubChem (CID 158781509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).