2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C25H26N8O — CID 70666942

IUPAC2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(CN(C)C)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C25H26N8O/c1-15-8-5-6-11-19(15)33-20(29-17-10-7-9-16(2)21(17)25(33)34)13-32-24-22(23(26)27-14-28-24)18(30-32)12-31(3)4/h5-11,14H,12-13H2,1-4H3,(H2,26,27,28)
InChIKeyQVBXYPGHVKEGDY-UHFFFAOYSA-N
MW454.54 g/mol
LogP2.83
Rot. Bonds5

About 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 70666942) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID70666942
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(CN(C)C)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C25H26N8O/c1-15-8-5-6-11-19(15)33-20(29-17-10-7-9-16(2)21(17)25(33)34)13-32-24-22(23(26)27-14-28-24)18(30-32)12-31(3)4/h5-11,14H,12-13H2,1-4H3,(H2,26,27,28)
InChIKeyQVBXYPGHVKEGDY-UHFFFAOYSA-N
XLogP2.83
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 145494611
2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 102343109
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one
CID 90384111
5-methyl-3-(2-methylphenyl)-2-propylquinazolin-4-one;5-(4-methyl-1,3-oxazol-2-yl)pyrimidine-4,6-diamine
CID 144810797
2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10221995
2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10181189
bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane
CID 157299605
2-[(4-amino-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 58158205
5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
CID 90292081
3-[[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008817
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 58158227
3-[[4-amino-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 126756258

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 70666942) is 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2nc(CN(C)C)c3c(N)ncnc32)nc2cccc(C)c2c1=O.
What is the InChIKey of 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is QVBXYPGHVKEGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-15-8-5-6-11-19(15)33-20(29-17-10-7-9-16(2)21(17)25(33)34)13-32-24-22(23(26)27-14-28-24)18(30-32)12-31(3)4/h5-11,14H,12-13H2,1-4H3,(H2,26,27,28).
What are the key properties of 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 454.54 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 70666942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).