N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide

C34H37N7O — CID 156759646

About N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide

N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide (PubChem CID 156759646) has the molecular formula C34H37N7O and a molecular weight of 559.72 g/mol. Its IUPAC name is N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide
• PubChem CID: 156759646
• Molecular Formula: C34H37N7O
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.31
• IUPAC Name: N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1c(C)ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C)c4C)cc23)c1C
• InChI: InChI=1S/C34H37N7O/c1-7-30(42)37-32-21(2)8-13-27(22(32)3)31-28-18-25(29-20-36-40(6)23(29)4)19-35-34(28)38-33(31)24-9-11-26(12-10-24)41-16-14-39(5)15-17-41/h7-13,18-20H,1,14-17H2,2-6H3,(H,35,38)(H,37,42)
• InChIKey: RWVRAVJCEWHDGI-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	6.10
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide (CID 156759646) is N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide is C=CC(=O)Nc1c(C)ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C)c4C)cc23)c1C.

What is the InChIKey of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide?

The InChIKey is RWVRAVJCEWHDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O/c1-7-30(42)37-32-21(2)8-13-27(22(32)3)31-28-18-25(29-20-36-40(6)23(29)4)19-35-34(28)38-33(31)24-9-11-26(12-10-24)41-16-14-39(5)15-17-41/h7-13,18-20H,1,14-17H2,2-6H3,(H,35,38)(H,37,42).

What are the key properties of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide?

N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide has a molecular weight of 559.72 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide is sourced from PubChem (CID 156759646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).