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

C26H29N5O2S — CID 162656703

IUPACN-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIInChI=1S/C26H29N5O2S/c1-30-10-12-31(13-11-30)18-19-6-8-20(9-7-19)22-15-24-25(17-28-26(24)27-16-22)21-4-3-5-23(14-21)29-34(2,32)33/h3-9,14-17,29H,10-13,18H2,1-2H3,(H,27,28)
InChIKeyPDCTYLGNLQBHPC-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.02
Rot. Bonds6

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

N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (PubChem CID 162656703) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
PubChem CID162656703
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC NameN-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIInChI=1S/C26H29N5O2S/c1-30-10-12-31(13-11-30)18-19-6-8-20(9-7-19)22-15-24-25(17-28-26(24)27-16-22)21-4-3-5-23(14-21)29-34(2,32)33/h3-9,14-17,29H,10-13,18H2,1-2H3,(H,27,28)
InChIKeyPDCTYLGNLQBHPC-UHFFFAOYSA-N
XLogP4.02
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
Urmc-099
CID 54764565
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
N-[5-[3-[2-(Cyclopropylmethylamino)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl]-2-fluorophenyl]methanesulfonamide
CID 137348299
Imidazopyridine 12d
CID 5329350
6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 16035342
3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60155996
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 76332060
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (CID 162656703) is N-[3-[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-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)CC1.
What is the InChIKey of N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The InChIKey is PDCTYLGNLQBHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-30-10-12-31(13-11-30)18-19-6-8-20(9-7-19)22-15-24-25(17-28-26(24)27-16-22)21-4-3-5-23(14-21)29-34(2,32)33/h3-9,14-17,29H,10-13,18H2,1-2H3,(H,27,28).
What are the key properties of N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide has a molecular weight of 475.62 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162656703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).