2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile

C60H67N21O4 — CID 129270099

IUPAC2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5cc(-c6ccc(N7CC8CCC(C7)N8C(=O)c7ccccc7)c7nc(Nc8cnn(CC(=O)N9CCN(C)CC9)c8)nn67)ccc5CC#N)cccn4n3)cn2)CC1
InChIInChI=1S/C60H67N21O4/c1-70-21-25-72(26-22-70)53(82)38-76-32-43(30-62-76)64-59-66-55-51(9-6-20-78(55)68-59)74-36-47-14-15-48(37-74)80(47)58(85)49-29-42(11-10-40(49)18-19-61)50-16-17-52(75-34-45-12-13-46(35-75)79(45)57(84)41-7-4-3-5-8-41)56-67-60(69-81(50)56)65-44-31-63-77(33-44)39-54(83)73-27-23-71(2)24-28-73/h3-11,16-17,20,29-33,45-48H,12-15,18,21-28,34-39H2,1-2H3,(H,64,68)(H,65,69)
InChIKeyMNMXASNGMOHRLS-UHFFFAOYSA-N
MW1146.34 g/mol
LogP3.92
Rot. Bonds14

About 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile

2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile (PubChem CID 129270099) has the molecular formula C60H67N21O4 and a molecular weight of 1146.34 g/mol. Its IUPAC name is 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile
PubChem CID129270099
Molecular FormulaC60H67N21O4
Molecular Weight1146.34 g/mol
Exact Mass1145.57
IUPAC Name2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5cc(-c6ccc(N7CC8CCC(C7)N8C(=O)c7ccccc7)c7nc(Nc8cnn(CC(=O)N9CCN(C)CC9)c8)nn67)ccc5CC#N)cccn4n3)cn2)CC1
InChIInChI=1S/C60H67N21O4/c1-70-21-25-72(26-22-70)53(82)38-76-32-43(30-62-76)64-59-66-55-51(9-6-20-78(55)68-59)74-36-47-14-15-48(37-74)80(47)58(85)49-29-42(11-10-40(49)18-19-61)50-16-17-52(75-34-45-12-13-46(35-75)79(45)57(84)41-7-4-3-5-8-41)56-67-60(69-81(50)56)65-44-31-63-77(33-44)39-54(83)73-27-23-71(2)24-28-73/h3-11,16-17,20,29-33,45-48H,12-15,18,21-28,34-39H2,1-2H3,(H,64,68)(H,65,69)
InChIKeyMNMXASNGMOHRLS-UHFFFAOYSA-N
XLogP3.92
TPSA238.07 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile (CID 129270099) is 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5cc(-c6ccc(N7CC8CCC(C7)N8C(=O)c7ccccc7)c7nc(Nc8cnn(CC(=O)N9CCN(C)CC9)c8)nn67)ccc5CC#N)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile?
The InChIKey is MNMXASNGMOHRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67N21O4/c1-70-21-25-72(26-22-70)53(82)38-76-32-43(30-62-76)64-59-66-55-51(9-6-20-78(55)68-59)74-36-47-14-15-48(37-74)80(47)58(85)49-29-42(11-10-40(49)18-19-61)50-16-17-52(75-34-45-12-13-46(35-75)79(45)57(84)41-7-4-3-5-8-41)56-67-60(69-81(50)56)65-44-31-63-77(33-44)39-54(83)73-27-23-71(2)24-28-73/h3-11,16-17,20,29-33,45-48H,12-15,18,21-28,34-39H2,1-2H3,(H,64,68)(H,65,69).
What are the key properties of 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile?
2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile has a molecular weight of 1146.34 g/mol, XLogP of 3.92, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(8-benzoyl-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]octane-8-carbonyl]phenyl]acetonitrile is sourced from PubChem (CID 129270099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).