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

C57H56Cl2N10O2 — CID 146411257

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

(E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide (PubChem CID 146411257) has the molecular formula C57H56Cl2N10O2 and a molecular weight of 984.05 g/mol. Its IUPAC name is (E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide
• PubChem CID: 146411257
• Molecular Formula: C57H56Cl2N10O2
• Molecular Weight: 984.05 g/mol
• Exact Mass: 982.40
• IUPAC Name: (E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cccc(CN4CCN(C/C=C/C(=O)Nc5cc(-c6c(-c7cccc(N8CCN(C)CC8)c7)[nH]c7nccc(Cl)c67)ccc5C)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C
• InChI: InChI=1S/C57H56Cl2N10O2/c1-5-48(70)62-46-33-39(16-14-36(46)2)50-52-44(58)18-20-60-56(52)64-54(50)41-10-6-9-38(31-41)35-68-27-25-67(26-28-68)22-8-13-49(71)63-47-34-40(17-15-37(47)3)51-53-45(59)19-21-61-57(53)65-55(51)42-11-7-12-43(32-42)69-29-23-66(4)24-30-69/h5-21,31-34H,1,22-30,35H2,2-4H3,(H,60,64)(H,61,65)(H,62,70)(H,63,71)/b13-8+
• InChIKey: XAEVQKIQKCHWBG-MDWZMJQESA-N
• XLogP: 11.22
• TPSA: 128.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.05
LogP ≤ 5	11.22
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 (E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide (CID 146411257) is (E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide.

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

The canonical SMILES for (E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cccc(CN4CCN(C/C=C/C(=O)Nc5cc(-c6c(-c7cccc(N8CCN(C)CC8)c7)[nH]c7nccc(Cl)c67)ccc5C)CC4)c3)[nH]c3nccc(Cl)c23)ccc1C.

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

The InChIKey is XAEVQKIQKCHWBG-MDWZMJQESA-N. The full InChI is InChI=1S/C57H56Cl2N10O2/c1-5-48(70)62-46-33-39(16-14-36(46)2)50-52-44(58)18-20-60-56(52)64-54(50)41-10-6-9-38(31-41)35-68-27-25-67(26-28-68)22-8-13-49(71)63-47-34-40(17-15-37(47)3)51-53-45(59)19-21-61-57(53)65-55(51)42-11-7-12-43(32-42)69-29-23-66(4)24-30-69/h5-21,31-34H,1,22-30,35H2,2-4H3,(H,60,64)(H,61,65)(H,62,70)(H,63,71)/b13-8+.

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

(E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide has a molecular weight of 984.05 g/mol, XLogP of 11.22, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-4-[4-[[3-[4-chloro-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 146411257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).