cis-(1S,6R)-2,2-difluoro-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

C74H83F2N21O5 — CID 160615599

About cis-(1S,6R)-2,2-difluoro-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

cis-(1S,6R)-2,2-difluoro-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 (PubChem CID 160615599) has the molecular formula C74H83F2N21O5 and a molecular weight of 1384.62 g/mol. Its IUPAC name is cis-(1S,6R)-2,2-difluoro-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.

Molecular Properties

• Compound Name: cis-(1S,6R)-2,2-difluoro-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
• PubChem CID: 160615599
• Molecular Formula: C74H83F2N21O5
• Molecular Weight: 1384.62 g/mol
• Exact Mass: 1383.69
• IUPAC Name: cis-(1S,6R)-2,2-difluoro-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
• 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]4CCCC[C@@H](O)[C@H]4O)n3)c2)cn1
• InChI: InChI=1S/2C25H29N7O2.C24H25F2N7O/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/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)/t2*21-,22+,23-;20-,21+/m101/s1
• InChIKey: RGAWFHHUBBTOAA-UMKQKNQJSA-N
• XLogP: 9.95
• TPSA: 321.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1384.62
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of cis-(1S,6R)-2,2-difluoro-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?

The IUPAC name of cis-(1S,6R)-2,2-difluoro-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 (CID 160615599) is cis-(1S,6R)-2,2-difluoro-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.

What is the SMILES notation for cis-(1S,6R)-2,2-difluoro-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?

The canonical SMILES for cis-(1S,6R)-2,2-difluoro-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 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]4CCCC[C@@H](O)[C@H]4O)n3)c2)cn1.

What is the InChIKey of cis-(1S,6R)-2,2-difluoro-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?

The InChIKey is RGAWFHHUBBTOAA-UMKQKNQJSA-N. The full InChI is InChI=1S/2C25H29N7O2.C24H25F2N7O/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/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)/t2*21-,22+,23-;20-,21+/m101/s1.

What are the key properties of cis-(1S,6R)-2,2-difluoro-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?

cis-(1S,6R)-2,2-difluoro-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 has a molecular weight of 1384.62 g/mol, XLogP of 9.95, 15 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,6R)-2,2-difluoro-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 is sourced from PubChem (CID 160615599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).