4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide

C34H41ClN6O3S — CID 53250618

About 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide

4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide (PubChem CID 53250618) has the molecular formula C34H41ClN6O3S and a molecular weight of 649.26 g/mol. Its IUPAC name is 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide
• PubChem CID: 53250618
• Molecular Formula: C34H41ClN6O3S
• Molecular Weight: 649.26 g/mol
• Exact Mass: 648.26
• IUPAC Name: 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide
• SMILES: CCCN1CCC(NC(=O)c2ccc(-c3c(-c4ccc(N5CCN(C)CC5)cc4)n(S(C)(=O)=O)c4nccc(Cl)c34)cc2)CC1
• InChI: InChI=1S/C34H41ClN6O3S/c1-4-17-39-18-14-27(15-19-39)37-34(42)26-7-5-24(6-8-26)30-31-29(35)13-16-36-33(31)41(45(3,43)44)32(30)25-9-11-28(12-10-25)40-22-20-38(2)21-23-40/h5-13,16,27H,4,14-15,17-23H2,1-3H3,(H,37,42)
• InChIKey: ZHNQIWPLLQYZQQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.26
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide (CID 53250618) is 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide is CCCN1CCC(NC(=O)c2ccc(-c3c(-c4ccc(N5CCN(C)CC5)cc4)n(S(C)(=O)=O)c4nccc(Cl)c34)cc2)CC1.

What is the InChIKey of 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide?

The InChIKey is ZHNQIWPLLQYZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O3S/c1-4-17-39-18-14-27(15-19-39)37-34(42)26-7-5-24(6-8-26)30-31-29(35)13-16-36-33(31)41(45(3,43)44)32(30)25-9-11-28(12-10-25)40-22-20-38(2)21-23-40/h5-13,16,27H,4,14-15,17-23H2,1-3H3,(H,37,42).

What are the key properties of 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide?

4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide has a molecular weight of 649.26 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-(1-propylpiperidin-4-yl)benzamide is sourced from PubChem (CID 53250618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).