N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen

C34H43N7O — CID 156833939

About N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen

N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen (PubChem CID 156833939) has the molecular formula C34H43N7O and a molecular weight of 565.77 g/mol. Its IUPAC name is N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen
• PubChem CID: 156833939
• Molecular Formula: C34H43N7O
• Molecular Weight: 565.77 g/mol
• Exact Mass: 565.35
• IUPAC Name: N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)[C@H](C)C4)cc3)[nH]c3ncc(C(/C=C\N)=N\C)c(C)c23)ccc1C.[H][H].[H][H]
• InChI: InChI=1S/C34H39N7O.2H2/c1-7-30(42)38-29-18-25(9-8-21(29)2)32-31-23(4)27(28(36-5)14-15-35)19-37-34(31)39-33(32)24-10-12-26(13-11-24)41-17-16-40(6)22(3)20-41;;/h7-15,18-19,22H,1,16-17,20,35H2,2-6H3,(H,37,39)(H,38,42);2*1H/b15-14-,36-28-;;/t22-;;/m1../s1
• InChIKey: OBJVYZCRIGCNDR-OJSPQTRKSA-N
• XLogP: 6.16
• TPSA: 102.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.77
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen?

The IUPAC name of N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen (CID 156833939) is N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen.

What is the SMILES notation for N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen?

The canonical SMILES for N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)[C@H](C)C4)cc3)[nH]c3ncc(C(/C=C\N)=N\C)c(C)c23)ccc1C.[H][H].[H][H].

What is the InChIKey of N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen?

The InChIKey is OBJVYZCRIGCNDR-OJSPQTRKSA-N. The full InChI is InChI=1S/C34H39N7O.2H2/c1-7-30(42)38-29-18-25(9-8-21(29)2)32-31-23(4)27(28(36-5)14-15-35)19-37-34(31)39-33(32)24-10-12-26(13-11-24)41-17-16-40(6)22(3)20-41;;/h7-15,18-19,22H,1,16-17,20,35H2,2-6H3,(H,37,39)(H,38,42);2*1H/b15-14-,36-28-;;/t22-;;/m1../s1.

What are the key properties of N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen?

N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen has a molecular weight of 565.77 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen is sourced from PubChem (CID 156833939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).