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

C29H37N7O2S — CID 134579149

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

N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 134579149) has the molecular formula C29H37N7O2S and a molecular weight of 547.73 g/mol. Its IUPAC name is N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 134579149
• Molecular Formula: C29H37N7O2S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• SMILES: CN(C)C1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1
• InChI: InChI=1S/C29H37N7O2S/c1-29(2,3)39(37,38)33-23-7-6-8-26(19-23)36-18-13-21-20-30-28(32-27(21)36)31-22-9-11-25(12-10-22)35-16-14-24(15-17-35)34(4)5/h6-13,18-20,24,33H,14-17H2,1-5H3,(H,30,31,32)
• InChIKey: DEVQUWCLWKWGNE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	5.23
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-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 134579149) is N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

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

The canonical SMILES for N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CN(C)C1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1.

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

The InChIKey is DEVQUWCLWKWGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2S/c1-29(2,3)39(37,38)33-23-7-6-8-26(19-23)36-18-13-21-20-30-28(32-27(21)36)31-22-9-11-25(12-10-22)35-16-14-24(15-17-35)34(4)5/h6-13,18-20,24,33H,14-17H2,1-5H3,(H,30,31,32).

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

N-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 547.73 g/mol, XLogP of 5.23, 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-(dimethylamino)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 134579149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).