N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide

C31H32FN9O4S2 — CID 137145197

IUPACN-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN(S(C)(=O)=O)S(C)(=O)=O)c6)cc45)cc23)c1
InChIInChI=1S/C31H32FN9O4S2/c1-40(2)8-7-34-24-11-20(10-23(32)13-24)29-25-14-28(37-27(25)5-6-35-29)30-26-12-22(17-36-31(26)39-38-30)21-9-19(15-33-16-21)18-41(46(3,42)43)47(4,44)45/h5-6,9-17,34,37H,7-8,18H2,1-4H3,(H,36,38,39)
InChIKeyOEMOCTKESGTGIT-UHFFFAOYSA-N
MW677.79 g/mol
LogP4.06
Rot. Bonds11

About N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide

N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 137145197) has the molecular formula C31H32FN9O4S2 and a molecular weight of 677.79 g/mol. Its IUPAC name is N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide
PubChem CID137145197
Molecular FormulaC31H32FN9O4S2
Molecular Weight677.79 g/mol
Exact Mass677.20
IUPAC NameN-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN(S(C)(=O)=O)S(C)(=O)=O)c6)cc45)cc23)c1
InChIInChI=1S/C31H32FN9O4S2/c1-40(2)8-7-34-24-11-20(10-23(32)13-24)29-25-14-28(37-27(25)5-6-35-29)30-26-12-22(17-36-31(26)39-38-30)21-9-19(15-33-16-21)18-41(46(3,42)43)47(4,44)45/h5-6,9-17,34,37H,7-8,18H2,1-4H3,(H,36,38,39)
InChIKeyOEMOCTKESGTGIT-UHFFFAOYSA-N
XLogP4.06
TPSA169.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.79
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide with MolForge

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Related Compounds

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137281436
N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137310754
N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136945067
5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
CID 145248654
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137145258
N-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137280715
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137280778
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 136945062
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 138604434
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 137054962
N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137088207
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137310883

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide (CID 137145197) is N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide is CN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN(S(C)(=O)=O)S(C)(=O)=O)c6)cc45)cc23)c1.
What is the InChIKey of N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is OEMOCTKESGTGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O4S2/c1-40(2)8-7-34-24-11-20(10-23(32)13-24)29-25-14-28(37-27(25)5-6-35-29)30-26-12-22(17-36-31(26)39-38-30)21-9-19(15-33-16-21)18-41(46(3,42)43)47(4,44)45/h5-6,9-17,34,37H,7-8,18H2,1-4H3,(H,36,38,39).
What are the key properties of N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide?
N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 677.79 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 137145197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).