1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one

C25H33N7O3S — CID 137417786

About 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one

1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one (PubChem CID 137417786) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one
• PubChem CID: 137417786
• Molecular Formula: C25H33N7O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.24
• IUPAC Name: 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC(S(C)(=O)=Nc2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
• InChI: InChI=1S/C25H33N7O3S/c1-4-23(33)31-11-7-18(8-12-31)36(3,34)30-21-15-22(32-13-14-35-16-17(32)2)29-25(28-21)20-6-10-27-24-19(20)5-9-26-24/h5-6,9-10,15,17-18H,4,7-8,11-14,16H2,1-3H3,(H,26,27)/t17-,36?/m1/s1
• InChIKey: YROWXHNDJJAODS-LPRSIBDSSA-N
• XLogP: 3.38
• TPSA: 116.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one (CID 137417786) is 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(S(C)(=O)=Nc2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.

What is the InChIKey of 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one?

The InChIKey is YROWXHNDJJAODS-LPRSIBDSSA-N. The full InChI is InChI=1S/C25H33N7O3S/c1-4-23(33)31-11-7-18(8-12-31)36(3,34)30-21-15-22(32-13-14-35-16-17(32)2)29-25(28-21)20-6-10-27-24-19(20)5-9-26-24/h5-6,9-10,15,17-18H,4,7-8,11-14,16H2,1-3H3,(H,26,27)/t17-,36?/m1/s1.

What are the key properties of 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one?

1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one has a molecular weight of 511.65 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 137417786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).