N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide

C27H27ClN6O2S — CID 162657807

About N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide

N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (PubChem CID 162657807) has the molecular formula C27H27ClN6O2S and a molecular weight of 535.07 g/mol. Its IUPAC name is N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
• PubChem CID: 162657807
• Molecular Formula: C27H27ClN6O2S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
• SMILES: CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)c(Cl)c(NS(C)(=O)=O)c5)c4c3)cc2)CC1
• InChI: InChI=1S/C27H27ClN6O2S/c1-33-7-9-34(10-8-33)17-18-3-5-19(6-4-18)22-12-23-24(16-31-27(23)30-15-22)20-11-21(14-29)26(28)25(13-20)32-37(2,35)36/h3-6,11-13,15-16,32H,7-10,17H2,1-2H3,(H,30,31)
• InChIKey: WGIWPPJPEZGTDF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 105.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (CID 162657807) is N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)c(Cl)c(NS(C)(=O)=O)c5)c4c3)cc2)CC1.

What is the InChIKey of N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?

The InChIKey is WGIWPPJPEZGTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2S/c1-33-7-9-34(10-8-33)17-18-3-5-19(6-4-18)22-12-23-24(16-31-27(23)30-15-22)20-11-21(14-29)26(28)25(13-20)32-37(2,35)36/h3-6,11-13,15-16,32H,7-10,17H2,1-2H3,(H,30,31).

What are the key properties of N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?

N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide has a molecular weight of 535.07 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162657807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).