(3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C26H32N8O3S — CID 155376223

About (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376223) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

• Compound Name: (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
• PubChem CID: 155376223
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
• SMILES: Cc1nn(C2CCN(S(C)(=O)=O)C2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
• InChI: InChI=1S/C26H32N8O3S/c1-16-15-37-12-11-33(16)23-13-22(29-26(30-23)21-6-9-28-25-20(21)5-8-27-25)24-17(2)31-34(18(24)3)19-7-10-32(14-19)38(4,35)36/h5-6,8-9,13,16,19H,7,10-12,14-15H2,1-4H3,(H,27,28)/t16-,19?/m1/s1
• InChIKey: NWPDNKPASNALCJ-VTBWFHPJSA-N
• XLogP: 2.93
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?

The IUPAC name of (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 155376223) is (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

What is the SMILES notation for (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?

The canonical SMILES for (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is Cc1nn(C2CCN(S(C)(=O)=O)C2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.

What is the InChIKey of (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?

The InChIKey is NWPDNKPASNALCJ-VTBWFHPJSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-16-15-37-12-11-33(16)23-13-22(29-26(30-23)21-6-9-28-25-20(21)5-8-27-25)24-17(2)31-34(18(24)3)19-7-10-32(14-19)38(4,35)36/h5-6,8-9,13,16,19H,7,10-12,14-15H2,1-4H3,(H,27,28)/t16-,19?/m1/s1.

What are the key properties of (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?

(3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 536.66 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).