4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide

C24H25N7O2 — CID 137128112

IUPAC4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCc1ccccc1-n1c(CN2NC(C(N)=O)C3=C2NCN=C3N)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H25N7O2/c1-13-6-3-4-9-17(13)31-16(10-15-8-5-7-14(2)18(15)24(31)33)11-30-23-19(20(29-30)22(26)32)21(25)27-12-28-23/h3-10,20,28-29H,11-12H2,1-2H3,(H2,25,27)(H2,26,32)
InChIKeyLRDTZKNOKCTSAC-UHFFFAOYSA-N
MW443.51 g/mol
LogP0.91
Rot. Bonds4

About 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 137128112) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID137128112
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCc1ccccc1-n1c(CN2NC(C(N)=O)C3=C2NCN=C3N)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H25N7O2/c1-13-6-3-4-9-17(13)31-16(10-15-8-5-7-14(2)18(15)24(31)33)11-30-23-19(20(29-30)22(26)32)21(25)27-12-28-23/h3-10,20,28-29H,11-12H2,1-2H3,(H2,25,27)(H2,26,32)
InChIKeyLRDTZKNOKCTSAC-UHFFFAOYSA-N
XLogP0.91
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 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) is 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide is Cc1ccccc1-n1c(CN2NC(C(N)=O)C3=C2NCN=C3N)cc2cccc(C)c2c1=O.
What is the InChIKey of 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is LRDTZKNOKCTSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-13-6-3-4-9-17(13)31-16(10-15-8-5-7-14(2)18(15)24(31)33)11-30-23-19(20(29-30)22(26)32)21(25)27-12-28-23/h3-10,20,28-29H,11-12H2,1-2H3,(H2,25,27)(H2,26,32).
What are the key properties of 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]-2,3,6,7-tetrahydropyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 137128112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).