2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one

C26H28FN7O2 — CID 155202774

About 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one

2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155202774) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155202774
• Molecular Formula: C26H28FN7O2
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.23
• IUPAC Name: 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC1(C)NCCc2cc(Nc3ncc4c(=O)n(C5CC5)n(-c5nc(C6(CF)CC6)co5)c4n3)ccc21
• InChI: InChI=1S/C26H28FN7O2/c1-25(2)19-6-3-16(11-15(19)7-10-29-25)30-23-28-12-18-21(32-23)34(33(22(18)35)17-4-5-17)24-31-20(13-36-24)26(14-27)8-9-26/h3,6,11-13,17,29H,4-5,7-10,14H2,1-2H3,(H,28,30,32)
• InChIKey: HQKICIUSPSOPIH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one (CID 155202774) is 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one is CC1(C)NCCc2cc(Nc3ncc4c(=O)n(C5CC5)n(-c5nc(C6(CF)CC6)co5)c4n3)ccc21.

What is the InChIKey of 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is HQKICIUSPSOPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-25(2)19-6-3-16(11-15(19)7-10-29-25)30-23-28-12-18-21(32-23)34(33(22(18)35)17-4-5-17)24-31-20(13-36-24)26(14-27)8-9-26/h3,6,11-13,17,29H,4-5,7-10,14H2,1-2H3,(H,28,30,32).

What are the key properties of 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one?

2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 489.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155202774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).