N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide

C26H31N7O2S — CID 153465858

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

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (PubChem CID 153465858) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
• PubChem CID: 153465858
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
• InChI: InChI=1S/C26H31N7O2S/c1-19(2)36(34,35)30-22-5-4-6-24(17-22)33-12-11-20-18-27-26(29-25(20)33)28-21-7-9-23(10-8-21)32-15-13-31(3)14-16-32/h4-12,17-19,30H,13-16H2,1-3H3,(H,27,28,29)
• InChIKey: NBPYTBBGPJKADR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
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 N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?

The IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (CID 153465858) is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.

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

The canonical SMILES for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.

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

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

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

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide has a molecular weight of 505.65 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 153465858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).