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

C36H41N7O — CID 156759661

About N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-5-(1-propan-2-ylpyrazol-4-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]-4-methyl-5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156759661) has the molecular formula C36H41N7O and a molecular weight of 587.77 g/mol. Its IUPAC name is N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-5-(1-propan-2-ylpyrazol-4-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]-4-methyl-5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 156759661
• Molecular Formula: C36H41N7O
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.34
• IUPAC Name: N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-5-(1-propan-2-ylpyrazol-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(C(C)C)c4)c(C)c23)ccc1C
• InChI: InChI=1S/C36H41N7O/c1-8-32(44)39-31-17-27(10-9-23(31)4)34-33-25(6)30(28-18-38-43(21-28)22(2)3)19-37-36(33)40-35(34)26-11-13-29(14-12-26)42-16-15-41(7)24(5)20-42/h8-14,17-19,21-22,24H,1,15-16,20H2,2-7H3,(H,37,40)(H,39,44)/t24-/m0/s1
• InChIKey: XAMHKQALJNYGRZ-DEOSSOPVSA-N
• XLogP: 7.22
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	7.22
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]-4-methyl-5-(1-propan-2-ylpyrazol-4-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]-4-methyl-5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156759661) is N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-5-(1-propan-2-ylpyrazol-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-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-5-(1-propan-2-ylpyrazol-4-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]-4-methyl-5-(1-propan-2-ylpyrazol-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(C(C)C)c4)c(C)c23)ccc1C.

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

The InChIKey is XAMHKQALJNYGRZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H41N7O/c1-8-32(44)39-31-17-27(10-9-23(31)4)34-33-25(6)30(28-18-38-43(21-28)22(2)3)19-37-36(33)40-35(34)26-11-13-29(14-12-26)42-16-15-41(7)24(5)20-42/h8-14,17-19,21-22,24H,1,15-16,20H2,2-7H3,(H,37,40)(H,39,44)/t24-/m0/s1.

What are the key properties of N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-5-(1-propan-2-ylpyrazol-4-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]-4-methyl-5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 587.77 g/mol, XLogP of 7.22, 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-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).