(3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine

C29H27FN6O3S — CID 155654946

About (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155654946) has the molecular formula C29H27FN6O3S and a molecular weight of 558.64 g/mol. Its IUPAC name is (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

• Compound Name: (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
• PubChem CID: 155654946
• Molecular Formula: C29H27FN6O3S
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.18
• IUPAC Name: (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cnc(F)cc5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
• InChI: InChI=1S/C29H27FN6O3S/c1-18-4-6-21(7-5-18)40(37,38)36-11-9-23-22(8-10-31-29(23)36)28-33-25(24-16-32-26(30)14-19(24)2)15-27(34-28)35-12-13-39-17-20(35)3/h4-11,14-16,20H,12-13,17H2,1-3H3/t20-/m1/s1
• InChIKey: OVDRKRZATLXGGL-HXUWFJFHSA-N
• XLogP: 4.77
• TPSA: 103.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

The IUPAC name of (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 155654946) is (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-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-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

The canonical SMILES for (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cnc(F)cc5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.

What is the InChIKey of (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

The InChIKey is OVDRKRZATLXGGL-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c1-18-4-6-21(7-5-18)40(37,38)36-11-9-23-22(8-10-31-29(23)36)28-33-25(24-16-32-26(30)14-19(24)2)15-27(34-28)35-12-13-39-17-20(35)3/h4-11,14-16,20H,12-13,17H2,1-3H3/t20-/m1/s1.

What are the key properties of (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

(3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 558.64 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155654946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).