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

C32H37ClN6O — CID 67259275

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

N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 67259275) has the molecular formula C32H37ClN6O and a molecular weight of 557.14 g/mol. Its IUPAC name is N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
• PubChem CID: 67259275
• Molecular Formula: C32H37ClN6O
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
• SMILES: CN1CCN(c2ccc(-c3c(-c4cccc(C(=O)NCC5(N)CCCC5)c4)c4c(Cl)ccnc4n3C)cc2)CC1
• InChI: InChI=1S/C32H37ClN6O/c1-37-16-18-39(19-17-37)25-10-8-22(9-11-25)29-27(28-26(33)12-15-35-30(28)38(29)2)23-6-5-7-24(20-23)31(40)36-21-32(34)13-3-4-14-32/h5-12,15,20H,3-4,13-14,16-19,21,34H2,1-2H3,(H,36,40)
• InChIKey: AQJYFPSUMVCOSI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 79.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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 N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The IUPAC name of N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 67259275) is N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide.

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

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

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

The InChIKey is AQJYFPSUMVCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O/c1-37-16-18-39(19-17-37)25-10-8-22(9-11-25)29-27(28-26(33)12-15-35-30(28)38(29)2)23-6-5-7-24(20-23)31(40)36-21-32(34)13-3-4-14-32/h5-12,15,20H,3-4,13-14,16-19,21,34H2,1-2H3,(H,36,40).

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

N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 557.14 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 67259275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).