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

C34H39N7O2 — CID 156833863

About N-[5-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methoxy-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-ethyliminoprop-1-en-2-yl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156833863) has the molecular formula C34H39N7O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[5-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methoxy-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-ethyliminoprop-1-en-2-yl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 156833863
• Molecular Formula: C34H39N7O2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.32
• IUPAC Name: N-[5-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methoxy-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/CC)c(OC)c23)ccc1C
• InChI: InChI=1S/C34H39N7O2/c1-6-29(42)38-28-18-24(9-8-22(28)3)30-31-33(43-5)27(25(19-35)20-36-7-2)21-37-34(31)39-32(30)23-10-12-26(13-11-23)41-16-14-40(4)15-17-41/h6,8-13,18-21H,1,7,14-17,35H2,2-5H3,(H,37,39)(H,38,42)/b25-19+,36-20+
• InChIKey: PGOOMYORZLEWCR-ZVGSBFRDSA-N
• XLogP: 5.48
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.48
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': '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-ethyliminoprop-1-en-2-yl]-4-methoxy-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-ethyliminoprop-1-en-2-yl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156833863) is N-[5-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methoxy-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-ethyliminoprop-1-en-2-yl]-4-methoxy-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-ethyliminoprop-1-en-2-yl]-4-methoxy-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/CC)c(OC)c23)ccc1C.

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

The InChIKey is PGOOMYORZLEWCR-ZVGSBFRDSA-N. The full InChI is InChI=1S/C34H39N7O2/c1-6-29(42)38-28-18-24(9-8-22(28)3)30-31-33(43-5)27(25(19-35)20-36-7-2)21-37-34(31)39-32(30)23-10-12-26(13-11-23)41-16-14-40(4)15-17-41/h6,8-13,18-21H,1,7,14-17,35H2,2-5H3,(H,37,39)(H,38,42)/b25-19+,36-20+.

What are the key properties of N-[5-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methoxy-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-ethyliminoprop-1-en-2-yl]-4-methoxy-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 577.73 g/mol, XLogP of 5.48, 9 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-ethyliminoprop-1-en-2-yl]-4-methoxy-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 156833863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).