3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide

C34H41ClN6O — CID 67258536

About 3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide

3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide (PubChem CID 67258536) has the molecular formula C34H41ClN6O and a molecular weight of 585.20 g/mol. Its IUPAC name is 3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide
• PubChem CID: 67258536
• Molecular Formula: C34H41ClN6O
• Molecular Weight: 585.20 g/mol
• Exact Mass: 584.30
• IUPAC Name: 3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide
• SMILES: CN1CCN(c2ccc(-c3c(-c4cccc(C(=O)NCC5(N(C)C)CCCC5)c4)c4c(Cl)ccnc4n3C)cc2)CC1
• InChI: InChI=1S/C34H41ClN6O/c1-38(2)34(15-5-6-16-34)23-37-33(42)26-9-7-8-25(22-26)29-30-28(35)14-17-36-32(30)40(4)31(29)24-10-12-27(13-11-24)41-20-18-39(3)19-21-41/h7-14,17,22H,5-6,15-16,18-21,23H2,1-4H3,(H,37,42)
• InChIKey: PNEACAWWEYHARY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 56.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.20
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide (CID 67258536) is 3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide.

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

The canonical SMILES for 3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide is CN1CCN(c2ccc(-c3c(-c4cccc(C(=O)NCC5(N(C)C)CCCC5)c4)c4c(Cl)ccnc4n3C)cc2)CC1.

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

The InChIKey is PNEACAWWEYHARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O/c1-38(2)34(15-5-6-16-34)23-37-33(42)26-9-7-8-25(22-26)29-30-28(35)14-17-36-32(30)40(4)31(29)24-10-12-27(13-11-24)41-20-18-39(3)19-21-41/h7-14,17,22H,5-6,15-16,18-21,23H2,1-4H3,(H,37,42).

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

3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide has a molecular weight of 585.20 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide is sourced from PubChem (CID 67258536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).