3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C92H74N26O4 — CID 157070189

IUPAC3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)ncc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc4ncnc(N)c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/2C31H25N9O.C30H24N8O2/c1-17-6-3-4-9-24(17)40-22(13-19-8-5-7-18(2)25(19)30(40)41)15-39-29-26(28(32)35-16-36-29)27(38-39)20-10-11-23-21(12-20)14-34-31(33)37-23;1-17-6-3-4-9-24(17)40-21(12-19-8-5-7-18(2)25(19)31(40)41)14-39-30-26(29(33)36-16-37-30)27(38-39)20-10-11-23-22(13-20)28(32)35-15-34-23;1-16-6-3-4-9-22(16)38-20(12-18-8-5-7-17(2)24(18)29(38)39)14-37-28-25(27(31)33-15-34-28)26(36-37)19-10-11-23-21(13-19)35-30(32)40-23/h3-14,16H,15H2,1-2H3,(H2,32,35,36)(H2,33,34,37);3-13,15-16H,14H2,1-2H3,(H2,32,34,35)(H2,33,36,37);3-13,15H,14H2,1-2H3,(H2,32,35)(H2,31,33,34)
InChIKeyACIKVSVNEITOIN-UHFFFAOYSA-N
MW1607.78 g/mol
LogP13.91
Rot. Bonds12

About 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 157070189) has the molecular formula C92H74N26O4 and a molecular weight of 1607.78 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID157070189
Molecular FormulaC92H74N26O4
Molecular Weight1607.78 g/mol
Exact Mass1606.64
IUPAC Name3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)ncc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc4ncnc(N)c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/2C31H25N9O.C30H24N8O2/c1-17-6-3-4-9-24(17)40-22(13-19-8-5-7-18(2)25(19)30(40)41)15-39-29-26(28(32)35-16-36-29)27(38-39)20-10-11-23-21(12-20)14-34-31(33)37-23;1-17-6-3-4-9-24(17)40-21(12-19-8-5-7-18(2)25(19)31(40)41)14-39-30-26(29(33)36-16-37-30)27(38-39)20-10-11-23-22(13-20)28(32)35-15-34-23;1-16-6-3-4-9-22(16)38-20(12-18-8-5-7-17(2)24(18)29(38)39)14-37-28-25(27(31)33-15-34-28)26(36-37)19-10-11-23-21(13-19)35-30(32)40-23/h3-14,16H,15H2,1-2H3,(H2,32,35,36)(H2,33,34,37);3-13,15-16H,14H2,1-2H3,(H2,32,34,35)(H2,33,36,37);3-13,15H,14H2,1-2H3,(H2,32,35)(H2,31,33,34)
InChIKeyACIKVSVNEITOIN-UHFFFAOYSA-N
XLogP13.91
TPSA430.51 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001607.78
LogP ≤ 513.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

mTOR/HDAC-IN-1
CID 163321997
US10172858, Table 1.7
CID 46195247
3-[[4-Amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008660
3-[[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 58008674
N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
CID 58008708
3-[[4-Amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008743
3-[[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one
CID 58008884
N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
CID 58008945
N-[5-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
CID 58009002
3-[[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58009006
3-[[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58009091
3-[[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 58009105

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 157070189) is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)ncc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc4ncnc(N)c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is ACIKVSVNEITOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H25N9O.C30H24N8O2/c1-17-6-3-4-9-24(17)40-22(13-19-8-5-7-18(2)25(19)30(40)41)15-39-29-26(28(32)35-16-36-29)27(38-39)20-10-11-23-21(12-20)14-34-31(33)37-23;1-17-6-3-4-9-24(17)40-21(12-19-8-5-7-18(2)25(19)31(40)41)14-39-30-26(29(33)36-16-37-30)27(38-39)20-10-11-23-22(13-20)28(32)35-15-34-23;1-16-6-3-4-9-22(16)38-20(12-18-8-5-7-17(2)24(18)29(38)39)14-37-28-25(27(31)33-15-34-28)26(36-37)19-10-11-23-21(13-19)35-30(32)40-23/h3-14,16H,15H2,1-2H3,(H2,32,35,36)(H2,33,34,37);3-13,15-16H,14H2,1-2H3,(H2,32,34,35)(H2,33,36,37);3-13,15H,14H2,1-2H3,(H2,32,35)(H2,31,33,34).
What are the key properties of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 1607.78 g/mol, XLogP of 13.91, 12 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(2-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(4-aminoquinazolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 157070189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).