3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide

C26H25N7O2 — CID 58008669

IUPAC3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide
SMILESCc1ccccc1-n1c(Cn2nc(CCC(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C26H25N7O2/c1-15-6-3-4-9-20(15)33-18(12-17-8-5-7-16(2)22(17)26(33)35)13-32-25-23(24(28)29-14-30-25)19(31-32)10-11-21(27)34/h3-9,12,14H,10-11,13H2,1-2H3,(H2,27,34)(H2,28,29,30)
InChIKeyLRHYXMKKPWPLDM-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.80
Rot. Bonds6

About 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide

3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide (PubChem CID 58008669) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide
PubChem CID58008669
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide
SMILESCc1ccccc1-n1c(Cn2nc(CCC(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C26H25N7O2/c1-15-6-3-4-9-20(15)33-18(12-17-8-5-7-16(2)22(17)26(33)35)13-32-25-23(24(28)29-14-30-25)19(31-32)10-11-21(27)34/h3-9,12,14H,10-11,13H2,1-2H3,(H2,27,34)(H2,28,29,30)
InChIKeyLRHYXMKKPWPLDM-UHFFFAOYSA-N
XLogP2.80
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide?
The IUPAC name of 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide (CID 58008669) is 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide is Cc1ccccc1-n1c(Cn2nc(CCC(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide?
The InChIKey is LRHYXMKKPWPLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-15-6-3-4-9-20(15)33-18(12-17-8-5-7-16(2)22(17)26(33)35)13-32-25-23(24(28)29-14-30-25)19(31-32)10-11-21(27)34/h3-9,12,14H,10-11,13H2,1-2H3,(H2,27,34)(H2,28,29,30).
What are the key properties of 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide?
3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide has a molecular weight of 467.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 58008669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).