3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one

C98H94N32O4 — CID 157243833

IUPAC3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one
SMILESCCN1CCC(n2c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1.Cc1cccc2cc(CNc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(C3CCN(C)CC3)c(=O)c12
InChIInChI=1S/C26H29N9O.C25H27N9O.C25H20N8O.C22H18N6O/c1-3-33-9-7-19(8-10-33)35-20(11-17-6-4-5-16(2)21(17)26(35)36)14-34-25-22(24(27)28-15-29-25)23(32-34)18-12-30-31-13-18;1-15-4-3-5-16-10-19(34(25(35)20(15)16)18-6-8-32(2)9-7-18)13-33-24-21(23(26)27-14-28-24)22(31-33)17-11-29-30-12-17;1-15-6-5-7-16-10-19(33(25(34)20(15)16)18-8-3-2-4-9-18)13-32-24-21(23(26)27-14-28-24)22(31-32)17-11-29-30-12-17;1-14-6-5-7-15-10-17(11-23-20-19-21(25-12-24-19)27-13-26-20)28(22(29)18(14)15)16-8-3-2-4-9-16/h4-6,11-13,15,19H,3,7-10,14H2,1-2H3,(H,30,31)(H2,27,28,29);3-5,10-12,14,18H,6-9,13H2,1-2H3,(H,29,30)(H2,26,27,28);2-12,14H,13H2,1H3,(H,29,30)(H2,26,27,28);2-10,12-13H,11H2,1H3,(H2,23,24,25,26,27)
InChIKeyAVNFBOWIRQPHQY-UHFFFAOYSA-N
MW1784.05 g/mol
LogP12.90
Rot. Bonds17

About 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one

3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one (PubChem CID 157243833) has the molecular formula C98H94N32O4 and a molecular weight of 1784.05 g/mol. Its IUPAC name is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one
PubChem CID157243833
Molecular FormulaC98H94N32O4
Molecular Weight1784.05 g/mol
Exact Mass1782.81
IUPAC Name3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one
SMILESCCN1CCC(n2c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1.Cc1cccc2cc(CNc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(C3CCN(C)CC3)c(=O)c12
InChIInChI=1S/C26H29N9O.C25H27N9O.C25H20N8O.C22H18N6O/c1-3-33-9-7-19(8-10-33)35-20(11-17-6-4-5-16(2)21(17)26(35)36)14-34-25-22(24(27)28-15-29-25)23(32-34)18-12-30-31-13-18;1-15-4-3-5-16-10-19(34(25(35)20(15)16)18-6-8-32(2)9-7-18)13-33-24-21(23(26)27-14-28-24)22(31-33)17-11-29-30-12-17;1-15-6-5-7-16-10-19(33(25(34)20(15)16)18-8-3-2-4-9-18)13-32-24-21(23(26)27-14-28-24)22(31-32)17-11-29-30-12-17;1-14-6-5-7-15-10-17(11-23-20-19-21(25-12-24-19)27-13-26-20)28(22(29)18(14)15)16-8-3-2-4-9-16/h4-6,11-13,15,19H,3,7-10,14H2,1-2H3,(H,30,31)(H2,27,28,29);3-5,10-12,14,18H,6-9,13H2,1-2H3,(H,29,30)(H2,26,27,28);2-12,14H,13H2,1H3,(H,29,30)(H2,26,27,28);2-10,12-13H,11H2,1H3,(H2,23,24,25,26,27)
InChIKeyAVNFBOWIRQPHQY-UHFFFAOYSA-N
XLogP12.90
TPSA455.87 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.05
LogP ≤ 512.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one with MolForge

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Related Compounds

3-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 44158453
3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 135979100
3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one
CID 135979110
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137038682
US20240025884, Example 408
CID 170672975
US20240025884, Example 411
CID 170673034
US20240025884, Example 424
CID 170673257
US20240025884, Example 457
CID 171034517
N-[5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136213725
5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 123927541
3-[7-(difluoromethyl)-6-[1-[2-[[3-[6-[1-methyl-5-[[4-[2-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrazol-1-yl]methyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)indazole-5-carbonyl]amino]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)indazole-5-carboxamide
CID 132181733
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136495697

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one (CID 157243833) is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one is CCN1CCC(n2c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1.Cc1cccc2cc(CNc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(C3CCN(C)CC3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one?
The InChIKey is AVNFBOWIRQPHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O.C25H27N9O.C25H20N8O.C22H18N6O/c1-3-33-9-7-19(8-10-33)35-20(11-17-6-4-5-16(2)21(17)26(35)36)14-34-25-22(24(27)28-15-29-25)23(32-34)18-12-30-31-13-18;1-15-4-3-5-16-10-19(34(25(35)20(15)16)18-6-8-32(2)9-7-18)13-33-24-21(23(26)27-14-28-24)22(31-33)17-11-29-30-12-17;1-15-6-5-7-16-10-19(33(25(34)20(15)16)18-8-3-2-4-9-18)13-32-24-21(23(26)27-14-28-24)22(31-32)17-11-29-30-12-17;1-14-6-5-7-15-10-17(11-23-20-19-21(25-12-24-19)27-13-26-20)28(22(29)18(14)15)16-8-3-2-4-9-16/h4-6,11-13,15,19H,3,7-10,14H2,1-2H3,(H,30,31)(H2,27,28,29);3-5,10-12,14,18H,6-9,13H2,1-2H3,(H,29,30)(H2,26,27,28);2-12,14H,13H2,1H3,(H,29,30)(H2,26,27,28);2-10,12-13H,11H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one?
3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one has a molecular weight of 1784.05 g/mol, XLogP of 12.90, 17 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(7H-purin-6-ylamino)methyl]isoquinolin-1-one is sourced from PubChem (CID 157243833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).