5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile

C58H64N22O6S2 — CID 129270212

IUPAC5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(-c6ccc(N7CC8CCC(C7)N8S(=O)(=O)c7ccc(C#N)cc7)c7nc(Nc8cnn(CC(=O)N9CCN(C)CC9)c8)nn67)cc5C#N)cccn4n3)cn2)CC1
InChIInChI=1S/C58H64N22O6S2/c1-69-18-22-71(23-19-69)53(81)37-75-31-42(29-61-75)63-57-65-55-50(4-3-17-77(55)67-57)73-35-46-10-11-47(36-73)80(46)88(85,86)52-16-7-40(26-41(52)28-60)49-14-15-51(74-33-44-8-9-45(34-74)79(44)87(83,84)48-12-5-39(27-59)6-13-48)56-66-58(68-78(49)56)64-43-30-62-76(32-43)38-54(82)72-24-20-70(2)21-25-72/h3-7,12-17,26,29-32,44-47H,8-11,18-25,33-38H2,1-2H3,(H,63,67)(H,64,68)
InChIKeyAJRVEJKOSSHMBD-UHFFFAOYSA-N
MW1229.43 g/mol
LogP2.69
Rot. Bonds15

About 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile

5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile (PubChem CID 129270212) has the molecular formula C58H64N22O6S2 and a molecular weight of 1229.43 g/mol. Its IUPAC name is 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
PubChem CID129270212
Molecular FormulaC58H64N22O6S2
Molecular Weight1229.43 g/mol
Exact Mass1228.48
IUPAC Name5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(-c6ccc(N7CC8CCC(C7)N8S(=O)(=O)c7ccc(C#N)cc7)c7nc(Nc8cnn(CC(=O)N9CCN(C)CC9)c8)nn67)cc5C#N)cccn4n3)cn2)CC1
InChIInChI=1S/C58H64N22O6S2/c1-69-18-22-71(23-19-69)53(81)37-75-31-42(29-61-75)63-57-65-55-50(4-3-17-77(55)67-57)73-35-46-10-11-47(36-73)80(46)88(85,86)52-16-7-40(26-41(52)28-60)49-14-15-51(74-33-44-8-9-45(34-74)79(44)87(83,84)48-12-5-39(27-59)6-13-48)56-66-58(68-78(49)56)64-43-30-62-76(32-43)38-54(82)72-24-20-70(2)21-25-72/h3-7,12-17,26,29-32,44-47H,8-11,18-25,33-38H2,1-2H3,(H,63,67)(H,64,68)
InChIKeyAJRVEJKOSSHMBD-UHFFFAOYSA-N
XLogP2.69
TPSA296.00 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
The IUPAC name of 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile (CID 129270212) is 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
The canonical SMILES for 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccc(-c6ccc(N7CC8CCC(C7)N8S(=O)(=O)c7ccc(C#N)cc7)c7nc(Nc8cnn(CC(=O)N9CCN(C)CC9)c8)nn67)cc5C#N)cccn4n3)cn2)CC1.
What is the InChIKey of 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
The InChIKey is AJRVEJKOSSHMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N22O6S2/c1-69-18-22-71(23-19-69)53(81)37-75-31-42(29-61-75)63-57-65-55-50(4-3-17-77(55)67-57)73-35-46-10-11-47(36-73)80(46)88(85,86)52-16-7-40(26-41(52)28-60)49-14-15-51(74-33-44-8-9-45(34-74)79(44)87(83,84)48-12-5-39(27-59)6-13-48)56-66-58(68-78(49)56)64-43-30-62-76(32-43)38-54(82)72-24-20-70(2)21-25-72/h3-7,12-17,26,29-32,44-47H,8-11,18-25,33-38H2,1-2H3,(H,63,67)(H,64,68).
What are the key properties of 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile has a molecular weight of 1229.43 g/mol, XLogP of 2.69, 15 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[8-(4-cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 129270212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).