(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine

C93H100N24O8S2 — CID 167536553

About (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine

(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 167536553) has the molecular formula C93H100N24O8S2 and a molecular weight of 1746.12 g/mol. Its IUPAC name is (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine
• PubChem CID: 167536553
• Molecular Formula: C93H100N24O8S2
• Molecular Weight: 1746.12 g/mol
• Exact Mass: 1744.76
• IUPAC Name: (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine
• SMILES: C[C@@H]1COCCN1c1cc(-c2cccc(S(C)(=O)=O)c2)nc(-c2ccnc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)nc(-c2cccc(S(C)(=O)=O)c2)n1.C[C@@H]1COCCN1c1cc(-c2ccnn2C2CCCCC2)nc(-c2ccnc3[nH]ccc23)n1.Cc1nn(C)c(C)c1-c1nc(-c2ccnc3[nH]ccc23)cc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C25H29N7O.2C23H23N5O3S.C22H25N7O/c1-17-16-33-14-13-31(17)23-15-21(22-9-12-28-32(22)18-5-3-2-4-6-18)29-25(30-23)20-8-11-27-24-19(20)7-10-26-24;1-15-14-31-11-10-28(15)21-13-20(18-6-8-24-23-19(18)7-9-25-23)26-22(27-21)16-4-3-5-17(12-16)32(2,29)30;1-15-14-31-11-10-28(15)21-13-20(16-4-3-5-17(12-16)32(2,29)30)26-23(27-21)19-7-9-25-22-18(19)6-8-24-22;1-13-12-30-10-9-29(13)19-11-18(16-5-7-23-21-17(16)6-8-24-21)25-22(26-19)20-14(2)27-28(4)15(20)3/h7-12,15,17-18H,2-6,13-14,16H2,1H3,(H,26,27);2*3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,25);5-8,11,13H,9-10,12H2,1-4H3,(H,23,24)/t17-;2*15-;13-/m1111/s1
• InChIKey: AQBATJIJBXDPTO-ZIJBHZMJSA-N
• XLogP: 14.51
• TPSA: 371.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.12
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine?

The IUPAC name of (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine (CID 167536553) is (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine.

What is the SMILES notation for (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine?

The canonical SMILES for (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine is C[C@@H]1COCCN1c1cc(-c2cccc(S(C)(=O)=O)c2)nc(-c2ccnc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)nc(-c2cccc(S(C)(=O)=O)c2)n1.C[C@@H]1COCCN1c1cc(-c2ccnn2C2CCCCC2)nc(-c2ccnc3[nH]ccc23)n1.Cc1nn(C)c(C)c1-c1nc(-c2ccnc3[nH]ccc23)cc(N2CCOC[C@H]2C)n1.

What is the InChIKey of (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine?

The InChIKey is AQBATJIJBXDPTO-ZIJBHZMJSA-N. The full InChI is InChI=1S/C25H29N7O.2C23H23N5O3S.C22H25N7O/c1-17-16-33-14-13-31(17)23-15-21(22-9-12-28-32(22)18-5-3-2-4-6-18)29-25(30-23)20-8-11-27-24-19(20)7-10-26-24;1-15-14-31-11-10-28(15)21-13-20(18-6-8-24-23-19(18)7-9-25-23)26-22(27-21)16-4-3-5-17(12-16)32(2,29)30;1-15-14-31-11-10-28(15)21-13-20(16-4-3-5-17(12-16)32(2,29)30)26-23(27-21)19-7-9-25-22-18(19)6-8-24-22;1-13-12-30-10-9-29(13)19-11-18(16-5-7-23-21-17(16)6-8-24-21)25-22(26-19)20-14(2)27-28(4)15(20)3/h7-12,15,17-18H,2-6,13-14,16H2,1H3,(H,26,27);2*3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,25);5-8,11,13H,9-10,12H2,1-4H3,(H,23,24)/t17-;2*15-;13-/m1111/s1.

What are the key properties of (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine?

(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 1746.12 g/mol, XLogP of 14.51, 15 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[2-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(3-methylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 167536553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).