3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

C23H21FN6O — CID 126755999

IUPAC3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
SMILESCC1=NN(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)C2N=CN=C(N)C12
InChIInChI=1S/C23H21FN6O/c1-13-6-5-7-15-10-16(11-29-22-20(14(2)28-29)21(25)26-12-27-22)30(23(31)19(13)15)18-9-4-3-8-17(18)24/h3-10,12,20,22H,11H2,1-2H3,(H2,25,26,27)
InChIKeyAGTNXRHFWUDNKJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.97
Rot. Bonds3

About 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (PubChem CID 126755999) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
PubChem CID126755999
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
SMILESCC1=NN(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)C2N=CN=C(N)C12
InChIInChI=1S/C23H21FN6O/c1-13-6-5-7-15-10-16(11-29-22-20(14(2)28-29)21(25)26-12-27-22)30(23(31)19(13)15)18-9-4-3-8-17(18)24/h3-10,12,20,22H,11H2,1-2H3,(H2,25,26,27)
InChIKeyAGTNXRHFWUDNKJ-UHFFFAOYSA-N
XLogP2.97
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (CID 126755999) is 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is CC1=NN(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)C2N=CN=C(N)C12.
What is the InChIKey of 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The InChIKey is AGTNXRHFWUDNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-13-6-5-7-15-10-16(11-29-22-20(14(2)28-29)21(25)26-12-27-22)30(23(31)19(13)15)18-9-4-3-8-17(18)24/h3-10,12,20,22H,11H2,1-2H3,(H2,25,26,27).
What are the key properties of 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 416.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 126755999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).