N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

C27H27N7O — CID 156759515

About N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide (PubChem CID 156759515) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
• PubChem CID: 156759515
• Molecular Formula: C27H27N7O
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.23
• IUPAC Name: N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1c(C)ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(-c4ccnn4C)c(C)c23)c1C
• InChI: InChI=1S/C27H27N7O/c1-7-22(35)31-25-15(2)8-9-19(17(25)4)24-23-16(3)20(21-10-11-29-34(21)6)13-28-27(23)32-26(24)18-12-30-33(5)14-18/h7-14H,1H2,2-6H3,(H,28,32)(H,31,35)
• InChIKey: KPMLKCPIAROKQW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide (CID 156759515) is N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1c(C)ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(-c4ccnn4C)c(C)c23)c1C.

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

The InChIKey is KPMLKCPIAROKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-7-22(35)31-25-15(2)8-9-19(17(25)4)24-23-16(3)20(21-10-11-29-34(21)6)13-28-27(23)32-26(24)18-12-30-33(5)14-18/h7-14H,1H2,2-6H3,(H,28,32)(H,31,35).

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

N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide has a molecular weight of 465.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dimethyl-3-[4-methyl-2-(1-methylpyrazol-4-yl)-5-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 156759515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).