(3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine

C32H36N8O3S — CID 166042011

About (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 166042011) has the molecular formula C32H36N8O3S and a molecular weight of 612.76 g/mol. Its IUPAC name is (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

• Compound Name: (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
• PubChem CID: 166042011
• Molecular Formula: C32H36N8O3S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.26
• IUPAC Name: (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCNC6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
• InChI: InChI=1S/C32H36N8O3S/c1-20-5-7-25(8-6-20)44(41,42)39-14-11-27-26(10-13-34-32(27)39)31-35-28(17-29(36-31)38-15-16-43-19-21(38)2)30-22(3)37-40(23(30)4)24-9-12-33-18-24/h5-8,10-11,13-14,17,21,24,33H,9,12,15-16,18-19H2,1-4H3/t21-,24?/m1/s1
• InChIKey: SCEZCHRZQIBCQM-CILPGNKCSA-N
• XLogP: 4.28
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

The IUPAC name of (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 166042011) is (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

What is the SMILES notation for (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

The canonical SMILES for (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCNC6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.

What is the InChIKey of (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

The InChIKey is SCEZCHRZQIBCQM-CILPGNKCSA-N. The full InChI is InChI=1S/C32H36N8O3S/c1-20-5-7-25(8-6-20)44(41,42)39-14-11-27-26(10-13-34-32(27)39)31-35-28(17-29(36-31)38-15-16-43-19-21(38)2)30-22(3)37-40(23(30)4)24-9-12-33-18-24/h5-8,10-11,13-14,17,21,24,33H,9,12,15-16,18-19H2,1-4H3/t21-,24?/m1/s1.

What are the key properties of (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

(3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 612.76 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-(3,5-dimethyl-1-pyrrolidin-3-ylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 166042011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).