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

C23H21FN6O — CID 137483688

IUPAC3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc(CN3N=C(CF)C4C(N)=NC=NC43)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H21FN6O/c1-14-6-5-7-15-10-17(30(23(31)19(14)15)16-8-3-2-4-9-16)12-29-22-20(18(11-24)28-29)21(25)26-13-27-22/h2-10,13,20,22H,11-12H2,1H3,(H2,25,26,27)
InChIKeyBQNKCSHDHRVEEA-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.78
Rot. Bonds4

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

3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 137483688) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID137483688
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc(CN3N=C(CF)C4C(N)=NC=NC43)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H21FN6O/c1-14-6-5-7-15-10-17(30(23(31)19(14)15)16-8-3-2-4-9-16)12-29-22-20(18(11-24)28-29)21(25)26-13-27-22/h2-10,13,20,22H,11-12H2,1H3,(H2,25,26,27)
InChIKeyBQNKCSHDHRVEEA-UHFFFAOYSA-N
XLogP2.78
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.78
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-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (CID 137483688) is 3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc(CN3N=C(CF)C4C(N)=NC=NC43)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is BQNKCSHDHRVEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-14-6-5-7-15-10-17(30(23(31)19(14)15)16-8-3-2-4-9-16)12-29-22-20(18(11-24)28-29)21(25)26-13-27-22/h2-10,13,20,22H,11-12H2,1H3,(H2,25,26,27).
What are the key properties of 3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 416.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(fluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 137483688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).