N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C35H41N7O2 — CID 156833895

About N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156833895) has the molecular formula C35H41N7O2 and a molecular weight of 591.76 g/mol. Its IUPAC name is N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 156833895
• Molecular Formula: C35H41N7O2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.33
• IUPAC Name: N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=C/N)/C=N/CCOC)c(C)c23)ccc1C
• InChI: InChI=1S/C35H41N7O2/c1-6-31(43)39-30-19-26(8-7-23(30)2)33-32-24(3)29(27(20-36)21-37-13-18-44-5)22-38-35(32)40-34(33)25-9-11-28(12-10-25)42-16-14-41(4)15-17-42/h6-12,19-22H,1,13-18,36H2,2-5H3,(H,38,40)(H,39,43)/b27-20+,37-21+
• InChIKey: AMQLFQAAHPNECP-JPBALWGDSA-N
• XLogP: 5.41
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156833895) is N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=C/N)/C=N/CCOC)c(C)c23)ccc1C.

What is the InChIKey of N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The InChIKey is AMQLFQAAHPNECP-JPBALWGDSA-N. The full InChI is InChI=1S/C35H41N7O2/c1-6-31(43)39-30-19-26(8-7-23(30)2)33-32-24(3)29(27(20-36)21-37-13-18-44-5)22-38-35(32)40-34(33)25-9-11-28(12-10-25)42-16-14-41(4)15-17-42/h6-12,19-22H,1,13-18,36H2,2-5H3,(H,38,40)(H,39,43)/b27-20+,37-21+.

What are the key properties of N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 591.76 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156833895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).