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

C25H24N6O — CID 126756245

IUPAC3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESC=C(C)C1=NN(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)C2N=CN=C(N)C12
InChIInChI=1S/C25H24N6O/c1-15(2)22-21-23(26)27-14-28-24(21)30(29-22)13-19-12-17-9-7-8-16(3)20(17)25(32)31(19)18-10-5-4-6-11-18/h4-12,14,21,24H,1,13H2,2-3H3,(H2,26,27,28)
InChIKeyVOINHHNFMHDHQG-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.39
Rot. Bonds4

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

3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 126756245) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID126756245
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESC=C(C)C1=NN(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)C2N=CN=C(N)C12
InChIInChI=1S/C25H24N6O/c1-15(2)22-21-23(26)27-14-28-24(21)30(29-22)13-19-12-17-9-7-8-16(3)20(17)25(32)31(19)18-10-5-4-6-11-18/h4-12,14,21,24H,1,13H2,2-3H3,(H2,26,27,28)
InChIKeyVOINHHNFMHDHQG-UHFFFAOYSA-N
XLogP3.39
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one
CID 70994008
3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one
CID 136629581
3-[[3-(1-aminoethenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 163521782
3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
CID 70994057
3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
CID 70993727
3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
CID 70802256
3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525336
3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 126756216
3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(4-methylphenyl)isoquinolin-1-one
CID 67957697
3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 144543827
4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 137128112
3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 147726642

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one (CID 126756245) is 3-[(4-amino-3-prop-1-en-2-yl-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-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one is C=C(C)C1=NN(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)C2N=CN=C(N)C12.
What is the InChIKey of 3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is VOINHHNFMHDHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-15(2)22-21-23(26)27-14-28-24(21)30(29-22)13-19-12-17-9-7-8-16(3)20(17)25(32)31(19)18-10-5-4-6-11-18/h4-12,14,21,24H,1,13H2,2-3H3,(H2,26,27,28).
What are the key properties of 3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[(4-amino-3-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 424.51 g/mol, XLogP of 3.39, 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-prop-1-en-2-yl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 126756245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).