N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C54H49Cl2N11O4 — CID 146411259

About N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 146411259) has the molecular formula C54H49Cl2N11O4 and a molecular weight of 986.96 g/mol. Its IUPAC name is N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 146411259
• Molecular Formula: C54H49Cl2N11O4
• Molecular Weight: 986.96 g/mol
• Exact Mass: 985.33
• IUPAC Name: N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCOCC4)nc3)n(Cc3ccc(-c4c(-c5ccc(N6CCN(C(C)=O)CC6)nc5)[nH]c5nccc(Cl)c45)cc3NC(=O)C=C)c3nccc(Cl)c23)ccc1C
• InChI: InChI=1S/C54H49Cl2N11O4/c1-5-45(69)61-41-27-35(8-7-32(41)3)48-50-40(56)16-18-58-54(50)67(52(48)37-12-14-44(60-30-37)66-23-25-71-26-24-66)31-38-10-9-34(28-42(38)62-46(70)6-2)47-49-39(55)15-17-57-53(49)63-51(47)36-11-13-43(59-29-36)65-21-19-64(20-22-65)33(4)68/h5-18,27-30H,1-2,19-26,31H2,3-4H3,(H,57,63)(H,61,69)(H,62,70)
• InChIKey: KGXUHGKIVWRWFL-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 166.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.96
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 146411259) is N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCOCC4)nc3)n(Cc3ccc(-c4c(-c5ccc(N6CCN(C(C)=O)CC6)nc5)[nH]c5nccc(Cl)c45)cc3NC(=O)C=C)c3nccc(Cl)c23)ccc1C.

What is the InChIKey of N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The InChIKey is KGXUHGKIVWRWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49Cl2N11O4/c1-5-45(69)61-41-27-35(8-7-32(41)3)48-50-40(56)16-18-58-54(50)67(52(48)37-12-14-44(60-30-37)66-23-25-71-26-24-66)31-38-10-9-34(28-42(38)62-46(70)6-2)47-49-39(55)15-17-57-53(49)63-51(47)36-11-13-43(59-29-36)65-21-19-64(20-22-65)33(4)68/h5-18,27-30H,1-2,19-26,31H2,3-4H3,(H,57,63)(H,61,69)(H,62,70).

What are the key properties of N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 986.96 g/mol, XLogP of 9.79, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-chloro-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 146411259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).