bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride

C89H123ClN18O8S3 — CID 159412562

IUPACbis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride
SMILESC.C.C.C.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCNCC1.CO.Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1
InChIInChI=1S/2C28H34N6O2S.C23H22N4O3S.C5H12N2.CH4O.4CH4.ClH/c2*1-31-12-14-33(15-13-31)24-10-8-21(9-11-24)22-16-26-27(23-18-30-32(2)19-23)20-34(28(26)29-17-22)37(35,36)25-6-4-3-5-7-25;1-26-14-18(13-25-26)22-15-27(31(29,30)20-5-3-2-4-6-20)23-21(22)11-17(12-24-23)16-7-9-19(28)10-8-16;1-7-4-2-6-3-5-7;1-2;;;;;/h2*3-7,16-21,24H,8-15H2,1-2H3;2-6,11-16H,7-10H2,1H3;6H,2-5H2,1H3;2H,1H3;4*1H4;1H
InChIKeyGIRJBCHRQNOQHP-UHFFFAOYSA-N
MW1704.73 g/mol
LogP13.89
Rot. Bonds14

About bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride

bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride (PubChem CID 159412562) has the molecular formula C89H123ClN18O8S3 and a molecular weight of 1704.73 g/mol. Its IUPAC name is bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride.

Molecular Properties

Compound Namebis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride
PubChem CID159412562
Molecular FormulaC89H123ClN18O8S3
Molecular Weight1704.73 g/mol
Exact Mass1702.86
IUPAC Namebis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride
SMILESC.C.C.C.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCNCC1.CO.Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1
InChIInChI=1S/2C28H34N6O2S.C23H22N4O3S.C5H12N2.CH4O.4CH4.ClH/c2*1-31-12-14-33(15-13-31)24-10-8-21(9-11-24)22-16-26-27(23-18-30-32(2)19-23)20-34(28(26)29-17-22)37(35,36)25-6-4-3-5-7-25;1-26-14-18(13-25-26)22-15-27(31(29,30)20-5-3-2-4-6-20)23-21(22)11-17(12-24-23)16-7-9-19(28)10-8-16;1-7-4-2-6-3-5-7;1-2;;;;;/h2*3-7,16-21,24H,8-15H2,1-2H3;2-6,11-16H,7-10H2,1H3;6H,2-5H2,1H3;2H,1H3;4*1H4;1H
InChIKeyGIRJBCHRQNOQHP-UHFFFAOYSA-N
XLogP13.89
TPSA274.87 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001704.73
LogP ≤ 513.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride with MolForge

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Related Compounds

bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;(3R)-3-fluoropyrrolidine;methane;hydrochloride
CID 159711764
5-[4-(azetidin-1-yl)cyclohexyl]-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238703
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine
CID 59238682
4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 59238624
1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238617
(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine
CID 59238727
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine
CID 68971600
4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 59239720
4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 143731502
2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol
CID 157165611
[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]methanol
CID 143731787
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
CID 158870015

Frequently Asked Questions

What is the IUPAC name of bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride?
The IUPAC name of bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride (CID 159412562) is bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride.
What is the SMILES notation for bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride?
The canonical SMILES for bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride is C.C.C.C.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCNCC1.CO.Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1.
What is the InChIKey of bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride?
The InChIKey is GIRJBCHRQNOQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H34N6O2S.C23H22N4O3S.C5H12N2.CH4O.4CH4.ClH/c2*1-31-12-14-33(15-13-31)24-10-8-21(9-11-24)22-16-26-27(23-18-30-32(2)19-23)20-34(28(26)29-17-22)37(35,36)25-6-4-3-5-7-25;1-26-14-18(13-25-26)22-15-27(31(29,30)20-5-3-2-4-6-20)23-21(22)11-17(12-24-23)16-7-9-19(28)10-8-16;1-7-4-2-6-3-5-7;1-2;;;;;/h2*3-7,16-21,24H,8-15H2,1-2H3;2-6,11-16H,7-10H2,1H3;6H,2-5H2,1H3;2H,1H3;4*1H4;1H.
What are the key properties of bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride?
bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride has a molecular weight of 1704.73 g/mol, XLogP of 13.89, 14 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride is sourced from PubChem (CID 159412562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).