4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

C26H30N8O4S — CID 155476001

About 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 155476001) has the molecular formula C26H30N8O4S and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 155476001
• Molecular Formula: C26H30N8O4S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.21
• IUPAC Name: 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)nc2)nc2[nH]cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c12
• InChI: InChI=1S/C26H30N8O4S/c1-32(2)39(36,37)19-8-5-17(6-9-19)20-16-28-23-22(20)24(38-4)31-26(30-23)29-18-7-10-21(27-15-18)25(35)34-13-11-33(3)12-14-34/h5-10,15-16H,11-14H2,1-4H3,(H2,28,29,30,31)
• InChIKey: MNFPBWZTRHZGPU-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 136.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 155476001) is 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is COc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)nc2)nc2[nH]cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c12.

What is the InChIKey of 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is MNFPBWZTRHZGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4S/c1-32(2)39(36,37)19-8-5-17(6-9-19)20-16-28-23-22(20)24(38-4)31-26(30-23)29-18-7-10-21(27-15-18)25(35)34-13-11-33(3)12-14-34/h5-10,15-16H,11-14H2,1-4H3,(H2,28,29,30,31).

What are the key properties of 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 550.65 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-2-[[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 155476001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).