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

C24H21FN6O — CID 89169626

IUPAC3-[(4-amino-3-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
SMILESC=CC1=NN(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)C2N=CN=C(N)C12
InChIInChI=1S/C24H21FN6O/c1-3-18-21-22(26)27-13-28-23(21)30(29-18)12-16-11-15-8-6-7-14(2)20(15)24(32)31(16)19-10-5-4-9-17(19)25/h3-11,13,21,23H,1,12H2,2H3,(H2,26,27,28)
InChIKeyVIQQUPPKPVWZGP-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.14
Rot. Bonds4

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

3-[(4-amino-3-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (PubChem CID 89169626) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[(4-amino-3-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
PubChem CID89169626
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name3-[(4-amino-3-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
SMILESC=CC1=NN(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)C2N=CN=C(N)C12
InChIInChI=1S/C24H21FN6O/c1-3-18-21-22(26)27-13-28-23(21)30(29-18)12-16-11-15-8-6-7-14(2)20(15)24(32)31(16)19-10-5-4-9-17(19)25/h3-11,13,21,23H,1,12H2,2H3,(H2,26,27,28)
InChIKeyVIQQUPPKPVWZGP-UHFFFAOYSA-N
XLogP3.14
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.14
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-ethenyl-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-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (CID 89169626) is 3-[(4-amino-3-ethenyl-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-ethenyl-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-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is C=CC1=NN(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)C2N=CN=C(N)C12.
What is the InChIKey of 3-[(4-amino-3-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The InChIKey is VIQQUPPKPVWZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-3-18-21-22(26)27-13-28-23(21)30(29-18)12-16-11-15-8-6-7-14(2)20(15)24(32)31(16)19-10-5-4-9-17(19)25/h3-11,13,21,23H,1,12H2,2H3,(H2,26,27,28).
What are the key properties of 3-[(4-amino-3-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
3-[(4-amino-3-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 428.47 g/mol, XLogP of 3.14, 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-ethenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 89169626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).