4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C47H38N10O3 — CID 159173093

IUPAC4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESNC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1.c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIInChI=1S/C25H22N6.C22H16N4O3/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30;23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-10,15-17,26H,11-14H2;1-11H,12H2,(H2,23,27)(H,25,26)
InChIKeyKLXZKILTKAAITP-UHFFFAOYSA-N
MW790.89 g/mol
LogP7.65
Rot. Bonds7

About 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 159173093) has the molecular formula C47H38N10O3 and a molecular weight of 790.89 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID159173093
Molecular FormulaC47H38N10O3
Molecular Weight790.89 g/mol
Exact Mass790.31
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESNC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1.c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIInChI=1S/C25H22N6.C22H16N4O3/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30;23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-10,15-17,26H,11-14H2;1-11H,12H2,(H2,23,27)(H,25,26)
InChIKeyKLXZKILTKAAITP-UHFFFAOYSA-N
XLogP7.65
TPSA161.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.89
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-1-methylindol-6-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 172221513
N-[3-(3,4-dimethoxyphenyl)-1-methylindol-6-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 172221570
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylindol-6-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 176059438
4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide
CID 137394164
N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 163249332
N-[1-(1H-benzimidazol-2-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42931632
5-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 6615978
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 23537701
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 68812213
N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136946071
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136946311
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-4-{[4,6-dimethyl-3-(1H-pyrrol-1-YL)-1H-pyrazolo[3,4-B]pyridin-1-YL]methyl}benzamide
CID 20948451

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 159173093) is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1.c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is KLXZKILTKAAITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6.C22H16N4O3/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30;23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-10,15-17,26H,11-14H2;1-11H,12H2,(H2,23,27)(H,25,26).
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 790.89 g/mol, XLogP of 7.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 159173093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).