3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C24H22F2N6O — CID 126756289

About 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 126756289) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 126756289
• Molecular Formula: C24H22F2N6O
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.18
• IUPAC Name: 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: Cc1ccccc1-n1c(CN2N=C(C(F)F)C3C(N)=NC=NC32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C24H22F2N6O/c1-13-6-3-4-9-17(13)32-16(10-15-8-5-7-14(2)18(15)24(32)33)11-31-23-19(20(30-31)21(25)26)22(27)28-12-29-23/h3-10,12,19,21,23H,11H2,1-2H3,(H2,27,28,29)
• InChIKey: OOZCQMSRKMZHPQ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 88.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 126756289) is 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[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-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(CN2N=C(C(F)F)C3C(N)=NC=NC32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is OOZCQMSRKMZHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c1-13-6-3-4-9-17(13)32-16(10-15-8-5-7-14(2)18(15)24(32)33)11-31-23-19(20(30-31)21(25)26)22(27)28-12-29-23/h3-10,12,19,21,23H,11H2,1-2H3,(H2,27,28,29).

What are the key properties of 3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[4-amino-3-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 448.48 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-(difluoromethyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 126756289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).