2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride

C32H32ClN5O3S — CID 175560879

IUPAC2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(N)=O)c(C)c3C)c3nc(-c4cc(C)c5c(c4)CCNC5)cnc32)cc1.Cl
InChIInChI=1S/C32H31N5O3S.ClH/c1-18-5-7-24(8-6-18)41(39,40)37-17-28(25-9-10-26(31(33)38)21(4)20(25)3)30-32(37)35-16-29(36-30)23-13-19(2)27-15-34-12-11-22(27)14-23;/h5-10,13-14,16-17,34H,11-12,15H2,1-4H3,(H2,33,38);1H
InChIKeyIKDRQYFBFKOARX-UHFFFAOYSA-N
MW602.16 g/mol
LogP5.40
Rot. Bonds5

About 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride

2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride (PubChem CID 175560879) has the molecular formula C32H32ClN5O3S and a molecular weight of 602.16 g/mol. Its IUPAC name is 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride
PubChem CID175560879
Molecular FormulaC32H32ClN5O3S
Molecular Weight602.16 g/mol
Exact Mass601.19
IUPAC Name2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(N)=O)c(C)c3C)c3nc(-c4cc(C)c5c(c4)CCNC5)cnc32)cc1.Cl
InChIInChI=1S/C32H31N5O3S.ClH/c1-18-5-7-24(8-6-18)41(39,40)37-17-28(25-9-10-26(31(33)38)21(4)20(25)3)30-32(37)35-16-29(36-30)23-13-19(2)27-15-34-12-11-22(27)14-23;/h5-10,13-14,16-17,34H,11-12,15H2,1-4H3,(H2,33,38);1H
InChIKeyIKDRQYFBFKOARX-UHFFFAOYSA-N
XLogP5.40
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.16
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175083791
tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 171755920
N,N-dimethyl-4-[5-(7-methyl-2,3-dihydro-1H-isoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175138514
2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175083150
4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
CID 163283092
7-imidazo[1,2-a]pyridin-6-yl-2-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
CID 175594909
5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-ylpyrrolo[2,3-b]pyrazine
CID 66764195
1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
CID 175864004
tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 177072467
N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride
CID 171617338
[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 163283100
methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873461

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride?
The IUPAC name of 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride (CID 175560879) is 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride.
What is the SMILES notation for 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride?
The canonical SMILES for 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(N)=O)c(C)c3C)c3nc(-c4cc(C)c5c(c4)CCNC5)cnc32)cc1.Cl.
What is the InChIKey of 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride?
The InChIKey is IKDRQYFBFKOARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3S.ClH/c1-18-5-7-24(8-6-18)41(39,40)37-17-28(25-9-10-26(31(33)38)21(4)20(25)3)30-32(37)35-16-29(36-30)23-13-19(2)27-15-34-12-11-22(27)14-23;/h5-10,13-14,16-17,34H,11-12,15H2,1-4H3,(H2,33,38);1H.
What are the key properties of 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride?
2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride has a molecular weight of 602.16 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride is sourced from PubChem (CID 175560879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).