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

C28H35N7O3S — CID 153465913

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

N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465913) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 153465913
• Molecular Formula: C28H35N7O3S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• SMILES: COc1cc(Nc2ncc3ccn(-c4cccc(NS(=O)(=O)C(C)(C)C)c4)c3n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C28H35N7O3S/c1-28(2,3)39(36,37)32-22-7-6-8-23(17-22)35-12-11-20-19-29-27(31-26(20)35)30-21-9-10-24(25(18-21)38-5)34-15-13-33(4)14-16-34/h6-12,17-19,32H,13-16H2,1-5H3,(H,29,30,31)
• InChIKey: CFAMWQQPZPMCBQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 104.62 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	549.70
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465913) is N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

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

The canonical SMILES for N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is COc1cc(Nc2ncc3ccn(-c4cccc(NS(=O)(=O)C(C)(C)C)c4)c3n2)ccc1N1CCN(C)CC1.

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

The InChIKey is CFAMWQQPZPMCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-28(2,3)39(36,37)32-22-7-6-8-23(17-22)35-12-11-20-19-29-27(31-26(20)35)30-21-9-10-24(25(18-21)38-5)34-15-13-33(4)14-16-34/h6-12,17-19,32H,13-16H2,1-5H3,(H,29,30,31).

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

N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 549.70 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).