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

C57H56Cl2N10O2 — CID 146411251

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

N-[5-[4-chloro-2-[3-[[4-[2-[4-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 146411251) has the molecular formula C57H56Cl2N10O2 and a molecular weight of 984.05 g/mol. Its IUPAC name is N-[5-[4-chloro-2-[3-[[4-[2-[4-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[4-chloro-2-[3-[[4-[2-[4-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 146411251
• Molecular Formula: C57H56Cl2N10O2
• Molecular Weight: 984.05 g/mol
• Exact Mass: 982.40
• IUPAC Name: N-[5-[4-chloro-2-[3-[[4-[2-[4-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cccc(CN4CCN(CCc5ccc(-c6c(-c7cccc(N8CCN(C)CC8)c7)[nH]c7nccc(Cl)c67)cc5NC(=O)C=C)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C
• InChI: InChI=1S/C57H56Cl2N10O2/c1-5-48(70)62-46-33-39(14-13-36(46)3)50-52-44(58)17-20-60-56(52)64-54(50)41-10-7-9-37(31-41)35-68-27-25-67(26-28-68)22-19-38-15-16-40(34-47(38)63-49(71)6-2)51-53-45(59)18-21-61-57(53)65-55(51)42-11-8-12-43(32-42)69-29-23-66(4)24-30-69/h5-18,20-21,31-34H,1-2,19,22-30,35H2,3-4H3,(H,60,64)(H,61,65)(H,62,70)(H,63,71)
• InChIKey: IAQLGNFEGRNLRU-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 128.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.05
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-chloro-2-[3-[[4-[2-[4-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 146411251) is N-[5-[4-chloro-2-[3-[[4-[2-[4-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[4-chloro-2-[3-[[4-[2-[4-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cccc(CN4CCN(CCc5ccc(-c6c(-c7cccc(N8CCN(C)CC8)c7)[nH]c7nccc(Cl)c67)cc5NC(=O)C=C)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C.

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

The InChIKey is IAQLGNFEGRNLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56Cl2N10O2/c1-5-48(70)62-46-33-39(14-13-36(46)3)50-52-44(58)17-20-60-56(52)64-54(50)41-10-7-9-37(31-41)35-68-27-25-67(26-28-68)22-19-38-15-16-40(34-47(38)63-49(71)6-2)51-53-45(59)18-21-61-57(53)65-55(51)42-11-8-12-43(32-42)69-29-23-66(4)24-30-69/h5-18,20-21,31-34H,1-2,19,22-30,35H2,3-4H3,(H,60,64)(H,61,65)(H,62,70)(H,63,71).

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

N-[5-[4-chloro-2-[3-[[4-[2-[4-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 984.05 g/mol, XLogP of 11.08, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-chloro-2-[3-[[4-[2-[4-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]ethyl]piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 146411251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).