N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide

C35H39N7O2 — CID 156833988

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

N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide (PubChem CID 156833988) has the molecular formula C35H39N7O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide
• PubChem CID: 156833988
• Molecular Formula: C35H39N7O2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.32
• IUPAC Name: N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)cc(OC)c1C
• InChI: InChI=1S/C35H39N7O2/c1-8-31(43)38-29-17-25(18-30(44-7)22(29)3)33-32-21(2)27(28-20-37-41(6)23(28)4)19-36-35(32)39-34(33)24-9-11-26(12-10-24)42-15-13-40(5)14-16-42/h8-12,17-20H,1,13-16H2,2-7H3,(H,36,39)(H,38,43)
• InChIKey: JJAWANNVARZRDQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide (CID 156833988) is N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)cc(OC)c1C.

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

The InChIKey is JJAWANNVARZRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O2/c1-8-31(43)38-29-17-25(18-30(44-7)22(29)3)33-32-21(2)27(28-20-37-41(6)23(28)4)19-36-35(32)39-34(33)24-9-11-26(12-10-24)42-15-13-40(5)14-16-42/h8-12,17-20H,1,13-16H2,2-7H3,(H,36,39)(H,38,43).

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

N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide has a molecular weight of 589.74 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156833988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).