5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one

C104H87N33O5S — CID 160971109

IUPAC5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one
SMILESCN1CCN(C(=O)c2cnc3n[nH]c(-c4nc5ccccc5[nH]4)c3c2)CC1.Cc1ccncc1-c1cnc2n[nH]c(-c3nc4c(ccc5cc[nH]c(=O)c54)[nH]3)c2c1.O=C(NCc1ccccc1)c1cncc(-c2cnc3n[nH]c(-c4nc5ccccc5[nH]4)c3c2)c1.O=C(c1cnc2n[nH]c(-c3nc4ccccc4[nH]3)c2c1)N1CCCCC1.O=C(c1cnc2n[nH]c(-c3nc4ccccc4[nH]3)c2c1)N1CCSCC1
InChIInChI=1S/C26H19N7O.C22H15N7O.C19H19N7O.C19H18N6O.C18H16N6OS/c34-26(29-12-16-6-2-1-3-7-16)19-10-17(13-27-14-19)18-11-20-23(32-33-24(20)28-15-18)25-30-21-8-4-5-9-22(21)31-25;1-11-4-6-23-10-15(11)13-8-14-18(28-29-20(14)25-9-13)21-26-16-3-2-12-5-7-24-22(30)17(12)19(16)27-21;1-25-6-8-26(9-7-25)19(27)12-10-13-16(23-24-17(13)20-11-12)18-21-14-4-2-3-5-15(14)22-18;26-19(25-8-4-1-5-9-25)12-10-13-16(23-24-17(13)20-11-12)18-21-14-6-2-3-7-15(14)22-18;25-18(24-5-7-26-8-6-24)11-9-12-15(22-23-16(12)19-10-11)17-20-13-3-1-2-4-14(13)21-17/h1-11,13-15H,12H2,(H,29,34)(H,30,31)(H,28,32,33);2-10H,1H3,(H,24,30)(H,26,27)(H,25,28,29);2-5,10-11H,6-9H2,1H3,(H,21,22)(H,20,23,24);2-3,6-7,10-11H,1,4-5,8-9H2,(H,21,22)(H,20,23,24);1-4,9-10H,5-8H2,(H,20,21)(H,19,22,23)
InChIKeySYGMQXCYTUXLJH-UHFFFAOYSA-N
MW1911.13 g/mol
LogP15.91
Rot. Bonds13

About 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one

5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one (PubChem CID 160971109) has the molecular formula C104H87N33O5S and a molecular weight of 1911.13 g/mol. Its IUPAC name is 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one.

Molecular Properties

Compound Name5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one
PubChem CID160971109
Molecular FormulaC104H87N33O5S
Molecular Weight1911.13 g/mol
Exact Mass1909.73
IUPAC Name5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one
SMILESCN1CCN(C(=O)c2cnc3n[nH]c(-c4nc5ccccc5[nH]4)c3c2)CC1.Cc1ccncc1-c1cnc2n[nH]c(-c3nc4c(ccc5cc[nH]c(=O)c54)[nH]3)c2c1.O=C(NCc1ccccc1)c1cncc(-c2cnc3n[nH]c(-c4nc5ccccc5[nH]4)c3c2)c1.O=C(c1cnc2n[nH]c(-c3nc4ccccc4[nH]3)c2c1)N1CCCCC1.O=C(c1cnc2n[nH]c(-c3nc4ccccc4[nH]3)c2c1)N1CCSCC1
InChIInChI=1S/C26H19N7O.C22H15N7O.C19H19N7O.C19H18N6O.C18H16N6OS/c34-26(29-12-16-6-2-1-3-7-16)19-10-17(13-27-14-19)18-11-20-23(32-33-24(20)28-15-18)25-30-21-8-4-5-9-22(21)31-25;1-11-4-6-23-10-15(11)13-8-14-18(28-29-20(14)25-9-13)21-26-16-3-2-12-5-7-24-22(30)17(12)19(16)27-21;1-25-6-8-26(9-7-25)19(27)12-10-13-16(23-24-17(13)20-11-12)18-21-14-4-2-3-5-15(14)22-18;26-19(25-8-4-1-5-9-25)12-10-13-16(23-24-17(13)20-11-12)18-21-14-6-2-3-7-15(14)22-18;25-18(24-5-7-26-8-6-24)11-9-12-15(22-23-16(12)19-10-11)17-20-13-3-1-2-4-14(13)21-17/h1-11,13-15H,12H2,(H,29,34)(H,30,31)(H,28,32,33);2-10H,1H3,(H,24,30)(H,26,27)(H,25,28,29);2-5,10-11H,6-9H2,1H3,(H,21,22)(H,20,23,24);2-3,6-7,10-11H,1,4-5,8-9H2,(H,21,22)(H,20,23,24);1-4,9-10H,5-8H2,(H,20,21)(H,19,22,23)
InChIKeySYGMQXCYTUXLJH-UHFFFAOYSA-N
XLogP15.91
TPSA503.16 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001911.13
LogP ≤ 515.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one with MolForge

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Related Compounds

N,N-diethyl-2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazole-4-carboxamide
CID 135497870
PROTAC CDK2/9 Degrader-1
CID 145925673
2-(5-isoquinolin-4-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-N-(2-methylphenyl)-3H-benzimidazole-5-carboxamide
CID 136068703
N-[4-[[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 156012504
N-[4-[[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 156016225
N-[4-[[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 156020883
US20240025884, Example 334
CID 170672884
US20240025884, Example 298
CID 170673261
N-[2-(dimethylamino)ethyl]-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-3H-benzimidazole-5-carboxamide
CID 136086927
N-[4-[[4-[4-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 156010878
N-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 177641549
N-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 177642042

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one?
The IUPAC name of 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one (CID 160971109) is 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one.
What is the SMILES notation for 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one?
The canonical SMILES for 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one is CN1CCN(C(=O)c2cnc3n[nH]c(-c4nc5ccccc5[nH]4)c3c2)CC1.Cc1ccncc1-c1cnc2n[nH]c(-c3nc4c(ccc5cc[nH]c(=O)c54)[nH]3)c2c1.O=C(NCc1ccccc1)c1cncc(-c2cnc3n[nH]c(-c4nc5ccccc5[nH]4)c3c2)c1.O=C(c1cnc2n[nH]c(-c3nc4ccccc4[nH]3)c2c1)N1CCCCC1.O=C(c1cnc2n[nH]c(-c3nc4ccccc4[nH]3)c2c1)N1CCSCC1.
What is the InChIKey of 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one?
The InChIKey is SYGMQXCYTUXLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N7O.C22H15N7O.C19H19N7O.C19H18N6O.C18H16N6OS/c34-26(29-12-16-6-2-1-3-7-16)19-10-17(13-27-14-19)18-11-20-23(32-33-24(20)28-15-18)25-30-21-8-4-5-9-22(21)31-25;1-11-4-6-23-10-15(11)13-8-14-18(28-29-20(14)25-9-13)21-26-16-3-2-12-5-7-24-22(30)17(12)19(16)27-21;1-25-6-8-26(9-7-25)19(27)12-10-13-16(23-24-17(13)20-11-12)18-21-14-4-2-3-5-15(14)22-18;26-19(25-8-4-1-5-9-25)12-10-13-16(23-24-17(13)20-11-12)18-21-14-6-2-3-7-15(14)22-18;25-18(24-5-7-26-8-6-24)11-9-12-15(22-23-16(12)19-10-11)17-20-13-3-1-2-4-14(13)21-17/h1-11,13-15H,12H2,(H,29,34)(H,30,31)(H,28,32,33);2-10H,1H3,(H,24,30)(H,26,27)(H,25,28,29);2-5,10-11H,6-9H2,1H3,(H,21,22)(H,20,23,24);2-3,6-7,10-11H,1,4-5,8-9H2,(H,21,22)(H,20,23,24);1-4,9-10H,5-8H2,(H,20,21)(H,19,22,23).
What are the key properties of 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one?
5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one has a molecular weight of 1911.13 g/mol, XLogP of 15.91, 13 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-benzylpyridine-3-carboxamide;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-piperidin-1-ylmethanone;[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone;2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,8-dihydroimidazo[4,5-h]isoquinolin-9-one is sourced from PubChem (CID 160971109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).