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

C96H109N29O7 — CID 157199030

About (1S,2R,6R)-2-amino-6-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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 157199030) has the molecular formula C96H109N29O7 and a molecular weight of 1781.12 g/mol. Its IUPAC name is (1S,2R,6R)-2-amino-6-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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: 157199030
• Molecular Formula: C96H109N29O7
• Molecular Weight: 1781.12 g/mol
• Exact Mass: 1779.91
• IUPAC Name: (1S,2R,6R)-2-amino-6-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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(-c4ccn(C)n4)c(N[C@@H]4CCC[C@@H](N)[C@@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@@H]4CCC[C@@H](O)[C@H]4O)n3)c2)cn1.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/C24H28N8O.3C24H27N7O2/c1-31-10-9-20(30-31)18-13-26-23(29-24(18)28-21-8-4-7-19(25)22(21)33)16-6-3-5-15(11-16)17-12-27-32(2)14-17;1-30-13-17(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;1-30-10-9-19(29-30)18-13-25-23(28-24(18)27-20-7-4-8-21(32)22(20)33)16-6-3-5-15(11-16)17-12-26-31(2)14-17/h3,5-6,9-14,19,21-22,33H,4,7-8,25H2,1-2H3,(H,26,28,29);3,5-6,9-14,20-22,32H,4,7-8,25H2,1-2H3;3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,28,29);3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,27,28)/t19-,21-,22+;3*20-,21-,22+/m1111/s1
• InChIKey: AQOVQACWKDVNJX-YLLCDJSTSA-N
• XLogP: 10.42
• TPSA: 464.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.12
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R)-2-amino-6-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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 157199030) is (1S,2R,6R)-2-amino-6-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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(-c4ccn(C)n4)c(N[C@@H]4CCC[C@@H](N)[C@@H]4O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@@H]4CCC[C@@H](O)[C@H]4O)n3)c2)cn1.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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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 AQOVQACWKDVNJX-YLLCDJSTSA-N. The full InChI is InChI=1S/C24H28N8O.3C24H27N7O2/c1-31-10-9-20(30-31)18-13-26-23(29-24(18)28-21-8-4-7-19(25)22(21)33)16-6-3-5-15(11-16)17-12-27-32(2)14-17;1-30-13-17(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;1-30-10-9-19(29-30)18-13-25-23(28-24(18)27-20-7-4-8-21(32)22(20)33)16-6-3-5-15(11-16)17-12-26-31(2)14-17/h3,5-6,9-14,19,21-22,33H,4,7-8,25H2,1-2H3,(H,26,28,29);3,5-6,9-14,20-22,32H,4,7-8,25H2,1-2H3;3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,28,29);3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,27,28)/t19-,21-,22+;3*20-,21-,22+/m1111/s1.

What are the key properties of (1S,2R,6R)-2-amino-6-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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 1781.12 g/mol, XLogP of 10.42, 20 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R)-2-amino-6-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;(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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol;(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 157199030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).