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

C26H32N8O3S — CID 150878816

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

4-[4-methoxy-2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 150878816) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 4-[4-methoxy-2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-methoxy-2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 150878816
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-[4-methoxy-2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1nc(Nc2ccc(CN3CCN(C)CC3)nc2)nc2[nH]cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c12
• InChI: InChI=1S/C26H32N8O3S/c1-32(2)38(35,36)21-9-5-18(6-10-21)22-16-28-24-23(22)25(37-4)31-26(30-24)29-19-7-8-20(27-15-19)17-34-13-11-33(3)12-14-34/h5-10,15-16H,11-14,17H2,1-4H3,(H2,28,29,30,31)
• InChIKey: KVOOIXIMILKHSX-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	2.77
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-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[4-methoxy-2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 150878816) is 4-[4-methoxy-2-[[6-[(4-methylpiperazin-1-yl)methyl]-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-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[4-methoxy-2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is COc1nc(Nc2ccc(CN3CCN(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-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

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

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

4-[4-methoxy-2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 536.66 g/mol, XLogP of 2.77, 8 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-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 150878816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).