(3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

C29H34N6O3S — CID 155376142

About (3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 155376142) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is (3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: (3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
• PubChem CID: 155376142
• Molecular Formula: C29H34N6O3S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.24
• IUPAC Name: (3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
• SMILES: Cc1ccc(S(=O)(=O)C2CCN(C)CC2)cc1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
• InChI: InChI=1S/C29H34N6O3S/c1-19-4-5-22(39(36,37)21-8-12-34(3)13-9-21)16-25(19)26-17-27(35-14-15-38-18-20(35)2)33-29(32-26)24-7-11-31-28-23(24)6-10-30-28/h4-7,10-11,16-17,20-21H,8-9,12-15,18H2,1-3H3,(H,30,31)/t20-/m1/s1
• InChIKey: AVGSEFVVBVBESW-HXUWFJFHSA-N
• XLogP: 4.09
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 155376142) is (3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

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

The canonical SMILES for (3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is Cc1ccc(S(=O)(=O)C2CCN(C)CC2)cc1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.

What is the InChIKey of (3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?

The InChIKey is AVGSEFVVBVBESW-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-19-4-5-22(39(36,37)21-8-12-34(3)13-9-21)16-25(19)26-17-27(35-14-15-38-18-20(35)2)33-29(32-26)24-7-11-31-28-23(24)6-10-30-28/h4-7,10-11,16-17,20-21H,8-9,12-15,18H2,1-3H3,(H,30,31)/t20-/m1/s1.

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

(3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 546.70 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 155376142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).