3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane

C26H30N6O — CID 143832737

IUPAC3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane
SMILESCC.Cc1ccccc1N1C(=O)c2c(C)cccc2CC1Cn1nc(C)c2c(N)ncnc21
InChIInChI=1S/C24H24N6O.C2H6/c1-14-7-4-5-10-19(14)30-18(11-17-9-6-8-15(2)20(17)24(30)31)12-29-23-21(16(3)28-29)22(25)26-13-27-23;1-2/h4-10,13,18H,11-12H2,1-3H3,(H2,25,26,27);1-2H3
InChIKeyONDWOKJKDZNLNI-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.63
Rot. Bonds3

About 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane

3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane (PubChem CID 143832737) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane.

Molecular Properties

Compound Name3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane
PubChem CID143832737
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane
SMILESCC.Cc1ccccc1N1C(=O)c2c(C)cccc2CC1Cn1nc(C)c2c(N)ncnc21
InChIInChI=1S/C24H24N6O.C2H6/c1-14-7-4-5-10-19(14)30-18(11-17-9-6-8-15(2)20(17)24(30)31)12-29-23-21(16(3)28-29)22(25)26-13-27-23;1-2/h4-10,13,18H,11-12H2,1-3H3,(H2,25,26,27);1-2H3
InChIKeyONDWOKJKDZNLNI-UHFFFAOYSA-N
XLogP4.63
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane?
The IUPAC name of 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane (CID 143832737) is 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane.
What is the SMILES notation for 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane?
The canonical SMILES for 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane is CC.Cc1ccccc1N1C(=O)c2c(C)cccc2CC1Cn1nc(C)c2c(N)ncnc21.
What is the InChIKey of 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane?
The InChIKey is ONDWOKJKDZNLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O.C2H6/c1-14-7-4-5-10-19(14)30-18(11-17-9-6-8-15(2)20(17)24(30)31)12-29-23-21(16(3)28-29)22(25)26-13-27-23;1-2/h4-10,13,18H,11-12H2,1-3H3,(H2,25,26,27);1-2H3.
What are the key properties of 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane?
3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane has a molecular weight of 442.57 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)-3,4-dihydroisoquinolin-1-one;ethane is sourced from PubChem (CID 143832737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).