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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C89H123ClN18O8S3 |
| Molecular Weight | 1704.73 g/mol |
| Exact Mass | 1702.86 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | GIRJBCHRQNOQHP-UHFFFAOYSA-N |
| XLogP | 13.89 |
| TPSA | 274.87 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 119 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1704.73 |
| LogP ≤ 5 | 13.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
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).
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Sources
- PubChem CID 159412562 — identifiers, structure, computed properties (public domain)
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