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

C33H35N7O — CID 156759756

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

N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156759756) has the molecular formula C33H35N7O and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 156759756
• Molecular Formula: C33H35N7O
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.29
• IUPAC Name: N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-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(-c4ccnn4C)cc23)ccc1C
• InChI: InChI=1S/C33H35N7O/c1-6-30(41)36-28-18-24(8-7-21(28)2)31-27-17-25(29-13-14-35-39(29)5)19-34-33(27)37-32(31)23-9-11-26(12-10-23)40-16-15-38(4)22(3)20-40/h6-14,17-19,22H,1,15-16,20H2,2-5H3,(H,34,37)(H,36,41)/t22-/m0/s1
• InChIKey: SQKFOSZVZZTGRC-QFIPXVFZSA-N
• XLogP: 5.87
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.87
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-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156759756) is N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-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(-c4ccnn4C)cc23)ccc1C.

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

The InChIKey is SQKFOSZVZZTGRC-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H35N7O/c1-6-30(41)36-28-18-24(8-7-21(28)2)31-27-17-25(29-13-14-35-39(29)5)19-34-33(27)37-32(31)23-9-11-26(12-10-23)40-16-15-38(4)22(3)20-40/h6-14,17-19,22H,1,15-16,20H2,2-5H3,(H,34,37)(H,36,41)/t22-/m0/s1.

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

N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 545.69 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).