[1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate

C65H67N13O2S — CID 130348830

IUPAC[1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(Cc1cccc(-c2ccc3ccc(-c4nc(C5CC(N6CCSC6)C5)n5ccnc(N)c45)cc3n2)c1)OC(=O)N1CCN(CCNC2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)cccn34)C2)CC1
InChIInChI=1S/C65H67N13O2S/c1-65(2,39-41-8-6-11-45(32-41)54-20-18-44-14-16-47(38-56(44)71-54)58-60-61(67)69-22-25-78(60)63(73-58)49-35-51(36-49)76-30-31-81-40-76)80-64(79)75-28-26-74(27-29-75)24-21-68-50-33-48(34-50)62-72-57(59-52(66)12-7-23-77(59)62)46-15-13-43-17-19-53(70-55(43)37-46)42-9-4-3-5-10-42/h3-20,22-23,25,32,37-38,48-51,68H,21,24,26-31,33-36,39-40,66H2,1-2H3,(H2,67,69)
InChIKeyLOPYKZHIBHKTAY-UHFFFAOYSA-N
MW1094.41 g/mol
LogP11.17
Rot. Bonds14

About [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate

[1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 130348830) has the molecular formula C65H67N13O2S and a molecular weight of 1094.41 g/mol. Its IUPAC name is [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID130348830
Molecular FormulaC65H67N13O2S
Molecular Weight1094.41 g/mol
Exact Mass1093.53
IUPAC Name[1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(Cc1cccc(-c2ccc3ccc(-c4nc(C5CC(N6CCSC6)C5)n5ccnc(N)c45)cc3n2)c1)OC(=O)N1CCN(CCNC2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)cccn34)C2)CC1
InChIInChI=1S/C65H67N13O2S/c1-65(2,39-41-8-6-11-45(32-41)54-20-18-44-14-16-47(38-56(44)71-54)58-60-61(67)69-22-25-78(60)63(73-58)49-35-51(36-49)76-30-31-81-40-76)80-64(79)75-28-26-74(27-29-75)24-21-68-50-33-48(34-50)62-72-57(59-52(66)12-7-23-77(59)62)46-15-13-43-17-19-53(70-55(43)37-46)42-9-4-3-5-10-42/h3-20,22-23,25,32,37-38,48-51,68H,21,24,26-31,33-36,39-40,66H2,1-2H3,(H2,67,69)
InChIKeyLOPYKZHIBHKTAY-UHFFFAOYSA-N
XLogP11.17
TPSA173.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.41
LogP ≤ 511.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate (CID 130348830) is [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(Cc1cccc(-c2ccc3ccc(-c4nc(C5CC(N6CCSC6)C5)n5ccnc(N)c45)cc3n2)c1)OC(=O)N1CCN(CCNC2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)cccn34)C2)CC1.
What is the InChIKey of [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is LOPYKZHIBHKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H67N13O2S/c1-65(2,39-41-8-6-11-45(32-41)54-20-18-44-14-16-47(38-56(44)71-54)58-60-61(67)69-22-25-78(60)63(73-58)49-35-51(36-49)76-30-31-81-40-76)80-64(79)75-28-26-74(27-29-75)24-21-68-50-33-48(34-50)62-72-57(59-52(66)12-7-23-77(59)62)46-15-13-43-17-19-53(70-55(43)37-46)42-9-4-3-5-10-42/h3-20,22-23,25,32,37-38,48-51,68H,21,24,26-31,33-36,39-40,66H2,1-2H3,(H2,67,69).
What are the key properties of [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate?
[1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 1094.41 g/mol, XLogP of 11.17, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[7-[8-amino-3-[3-(1,3-thiazolidin-3-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]phenyl]-2-methylpropan-2-yl] 4-[2-[[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyridin-3-yl]cyclobutyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 130348830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).