1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde

C28H27N7O4S — CID 155654927

About 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde

1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde (PubChem CID 155654927) has the molecular formula C28H27N7O4S and a molecular weight of 557.64 g/mol. Its IUPAC name is 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde
• PubChem CID: 155654927
• Molecular Formula: C28H27N7O4S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cnn(C)c5C=O)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
• InChI: InChI=1S/C28H27N7O4S/c1-18-4-6-20(7-5-18)40(37,38)35-11-9-22-21(8-10-29-28(22)35)27-31-24(23-15-30-33(3)25(23)16-36)14-26(32-27)34-12-13-39-17-19(34)2/h4-11,14-16,19H,12-13,17H2,1-3H3/t19-/m1/s1
• InChIKey: OUXSNYQBQHJPRT-LJQANCHMSA-N
• XLogP: 3.48
• TPSA: 125.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde?

The IUPAC name of 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde (CID 155654927) is 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde.

What is the SMILES notation for 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde?

The canonical SMILES for 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cnn(C)c5C=O)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.

What is the InChIKey of 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde?

The InChIKey is OUXSNYQBQHJPRT-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27N7O4S/c1-18-4-6-20(7-5-18)40(37,38)35-11-9-22-21(8-10-29-28(22)35)27-31-24(23-15-30-33(3)25(23)16-36)14-26(32-27)34-12-13-39-17-19(34)2/h4-11,14-16,19H,12-13,17H2,1-3H3/t19-/m1/s1.

What are the key properties of 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde?

1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde has a molecular weight of 557.64 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 155654927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).