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

C35H37N7O — CID 156759699

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

N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156759699) has the molecular formula C35H37N7O and a molecular weight of 571.73 g/mol. Its IUPAC name is N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 156759699
• Molecular Formula: C35H37N7O
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.31
• IUPAC Name: N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C5CC5)c4)c(C)c23)ccc1C
• InChI: InChI=1S/C35H37N7O/c1-5-31(43)38-30-18-25(7-6-22(30)2)33-32-23(3)29(26-19-37-42(21-26)28-12-13-28)20-36-35(32)39-34(33)24-8-10-27(11-9-24)41-16-14-40(4)15-17-41/h5-11,18-21,28H,1,12-17H2,2-4H3,(H,36,39)(H,38,43)
• InChIKey: TWBGQFYHBRSDFZ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	6.59
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-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156759699) is N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C5CC5)c4)c(C)c23)ccc1C.

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

The InChIKey is TWBGQFYHBRSDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O/c1-5-31(43)38-30-18-25(7-6-22(30)2)33-32-23(3)29(26-19-37-42(21-26)28-12-13-28)20-36-35(32)39-34(33)24-8-10-27(11-9-24)41-16-14-40(4)15-17-41/h5-11,18-21,28H,1,12-17H2,2-4H3,(H,36,39)(H,38,43).

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

N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 571.73 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).