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

C34H41ClN6O2 — CID 67258387

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

4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide (PubChem CID 67258387) has the molecular formula C34H41ClN6O2 and a molecular weight of 601.20 g/mol. Its IUPAC name is 4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
• PubChem CID: 67258387
• Molecular Formula: C34H41ClN6O2
• Molecular Weight: 601.20 g/mol
• Exact Mass: 600.30
• IUPAC Name: 4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
• SMILES: CN1CCN(c2ccc(-c3c(-c4ccc(C(=O)NCC(C)(C)N5CCOCC5)cc4)c4c(Cl)ccnc4n3C)cc2)CC1
• InChI: InChI=1S/C34H41ClN6O2/c1-34(2,41-19-21-43-22-20-41)23-37-33(42)26-7-5-24(6-8-26)29-30-28(35)13-14-36-32(30)39(4)31(29)25-9-11-27(12-10-25)40-17-15-38(3)16-18-40/h5-14H,15-23H2,1-4H3,(H,37,42)
• InChIKey: LDTMFVHLPJCSJK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 65.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.20
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide (CID 67258387) is 4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for 4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide is CN1CCN(c2ccc(-c3c(-c4ccc(C(=O)NCC(C)(C)N5CCOCC5)cc4)c4c(Cl)ccnc4n3C)cc2)CC1.

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

The InChIKey is LDTMFVHLPJCSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O2/c1-34(2,41-19-21-43-22-20-41)23-37-33(42)26-7-5-24(6-8-26)29-30-28(35)13-14-36-32(30)39(4)31(29)25-9-11-27(12-10-25)40-17-15-38(3)16-18-40/h5-14H,15-23H2,1-4H3,(H,37,42).

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

4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide has a molecular weight of 601.20 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 67258387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).