2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide

C26H31N7O2S — CID 153465767

About 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide

2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (PubChem CID 153465767) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
• PubChem CID: 153465767
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)(C)S(=O)(=O)Nc1cccc(-n2ccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)c1
• InChI: InChI=1S/C26H31N7O2S/c1-26(2,3)36(34,35)31-21-5-4-6-23(17-21)33-14-11-19-18-28-25(30-24(19)33)29-20-7-9-22(10-8-20)32-15-12-27-13-16-32/h4-11,14,17-18,27,31H,12-13,15-16H2,1-3H3,(H,28,29,30)
• InChIKey: LNZCDGDICMLHLC-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?

The IUPAC name of 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (CID 153465767) is 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?

The canonical SMILES for 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)Nc1cccc(-n2ccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)c1.

What is the InChIKey of 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?

The InChIKey is LNZCDGDICMLHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-26(2,3)36(34,35)31-21-5-4-6-23(17-21)33-14-11-19-18-28-25(30-24(19)33)29-20-7-9-22(10-8-20)32-15-12-27-13-16-32/h4-11,14,17-18,27,31H,12-13,15-16H2,1-3H3,(H,28,29,30).

What are the key properties of 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?

2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide has a molecular weight of 505.65 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 153465767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).