N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C34H37N7O — CID 156759755

About N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156759755) has the molecular formula C34H37N7O and a molecular weight of 559.72 g/mol. Its IUPAC name is N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 156759755
• Molecular Formula: C34H37N7O
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.31
• IUPAC Name: N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)[C@H](C)C4)cc3)[nH]c3ncc(-c4cnn(CC)c4)cc23)ccc1C
• InChI: InChI=1S/C34H37N7O/c1-6-31(42)37-30-17-25(9-8-22(30)3)32-29-16-26(27-19-36-41(7-2)21-27)18-35-34(29)38-33(32)24-10-12-28(13-11-24)40-15-14-39(5)23(4)20-40/h6,8-13,16-19,21,23H,1,7,14-15,20H2,2-5H3,(H,35,38)(H,37,42)/t23-/m1/s1
• InChIKey: BCFUCWCQYBRSLR-HSZRJFAPSA-N
• XLogP: 6.35
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	6.35
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-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156759755) is N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)[C@H](C)C4)cc3)[nH]c3ncc(-c4cnn(CC)c4)cc23)ccc1C.

What is the InChIKey of N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The InChIKey is BCFUCWCQYBRSLR-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H37N7O/c1-6-31(42)37-30-17-25(9-8-22(30)3)32-29-16-26(27-19-36-41(7-2)21-27)18-35-34(29)38-33(32)24-10-12-28(13-11-24)40-15-14-39(5)23(4)20-40/h6,8-13,16-19,21,23H,1,7,14-15,20H2,2-5H3,(H,35,38)(H,37,42)/t23-/m1/s1.

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

N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 559.72 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).