(1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol

C₄₈H₅₄N₁₄O₄ — CID 159129097

About (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol

(1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol (PubChem CID 159129097) has the molecular formula C₄₈H₅₄N₁₄O₄ and a molecular weight of 891.05 g/mol. Its IUPAC name is (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
• PubChem CID: 159129097
• Molecular Formula: C₄₈H₅₄N₁₄O₄
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.45
• IUPAC Name: (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CCC[C@@H](O)[C@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(O[C@@H]4CCC[C@@H](N)[C@@H]4O)n3)c2)cn1
• InChI: InChI=1S/2C24H27N7O2/c1-30-13-17(10-27-30)15-5-3-6-16(9-15)23-26-12-19(18-11-28-31(2)14-18)24(29-23)33-21-8-4-7-20(25)22(21)32;1-30-13-17(10-26-30)15-5-3-6-16(9-15)23-25-12-19(18-11-27-31(2)14-18)24(29-23)28-20-7-4-8-21(32)22(20)33/h3,5-6,9-14,20-22,32H,4,7-8,25H2,1-2H3;3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,28,29)/t2*20-,21-,22+/m11/s1
• InChIKey: KGQPSBMYIPJESH-GKYAJVSLSA-N
• XLogP: 5.19
• TPSA: 230.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.05
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol (CID 159129097) is (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol.

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

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

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

The InChIKey is KGQPSBMYIPJESH-GKYAJVSLSA-N. The full InChI is InChI=1S/2C24H27N7O2/c1-30-13-17(10-27-30)15-5-3-6-16(9-15)23-26-12-19(18-11-28-31(2)14-18)24(29-23)33-21-8-4-7-20(25)22(21)32;1-30-13-17(10-26-30)15-5-3-6-16(9-15)23-25-12-19(18-11-27-31(2)14-18)24(29-23)28-20-7-4-8-21(32)22(20)33/h3,5-6,9-14,20-22,32H,4,7-8,25H2,1-2H3;3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,28,29)/t2*20-,21-,22+/m11/s1.

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

(1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol has a molecular weight of 891.05 g/mol, XLogP of 5.19, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R)-2-amino-6-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]oxycyclohexan-1-ol;(1R,2S,3R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 159129097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159129097 — identifiers, structure, computed properties (public domain)

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