[7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone

C28H30N6O4S — CID 175497144

About [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone

[7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 175497144) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

• Compound Name: [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone
• PubChem CID: 175497144
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone
• SMILES: CC1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
• InChI: InChI=1S/C28H30N6O4S/c1-17-16-38-13-12-33(17)26-22-15-34(27(35)18-6-5-7-19(14-18)39(4,36)37)28(2,3)23(22)31-25(32-26)21-9-11-30-24-20(21)8-10-29-24/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,29,30)
• InChIKey: MZNIMBUYODOLGS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone?

The IUPAC name of [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone (CID 175497144) is [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone.

What is the SMILES notation for [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone?

The canonical SMILES for [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone is CC1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C.

What is the InChIKey of [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone?

The InChIKey is MZNIMBUYODOLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-17-16-38-13-12-33(17)26-22-15-34(27(35)18-6-5-7-19(14-18)39(4,36)37)28(2,3)23(22)31-25(32-26)21-9-11-30-24-20(21)8-10-29-24/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,29,30).

What are the key properties of [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone?

[7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 546.65 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 175497144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).