3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C25H24N6O2 — CID 67950752

IUPAC3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc([C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C25H24N6O2/c1-14-7-4-5-10-19(14)31-18(11-17-9-6-8-15(2)20(17)25(31)33)12-30-24-21(22(29-30)16(3)32)23(26)27-13-28-24/h4-11,13,16,32H,12H2,1-3H3,(H2,26,27,28)/t16-/m1/s1
InChIKeyLHVLOABFZMUPEM-MRXNPFEDSA-N
MW440.51 g/mol
LogP3.43
Rot. Bonds4

About 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 67950752) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID67950752
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc([C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C25H24N6O2/c1-14-7-4-5-10-19(14)31-18(11-17-9-6-8-15(2)20(17)25(31)33)12-30-24-21(22(29-30)16(3)32)23(26)27-13-28-24/h4-11,13,16,32H,12H2,1-3H3,(H2,26,27,28)/t16-/m1/s1
InChIKeyLHVLOABFZMUPEM-MRXNPFEDSA-N
XLogP3.43
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 67950752) is 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc([C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is LHVLOABFZMUPEM-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-14-7-4-5-10-19(14)31-18(11-17-9-6-8-15(2)20(17)25(31)33)12-30-24-21(22(29-30)16(3)32)23(26)27-13-28-24/h4-11,13,16,32H,12H2,1-3H3,(H2,26,27,28)/t16-/m1/s1.
What are the key properties of 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 440.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-[(1R)-1-hydroxyethyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 67950752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).