6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

C25H26F3N7OS — CID 164973574

About 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 164973574) has the molecular formula C25H26F3N7OS and a molecular weight of 529.59 g/mol. Its IUPAC name is 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 164973574
• Molecular Formula: C25H26F3N7OS
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.19
• IUPAC Name: 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC1(c2csc(-n3c4nc(Nc5ccc6c(c5)CCNC6(C)C)ncc4c(=O)n3CC(F)(F)F)n2)CC1
• InChI: InChI=1S/C25H26F3N7OS/c1-23(2)17-5-4-15(10-14(17)6-9-30-23)31-21-29-11-16-19(33-21)35(34(20(16)36)13-25(26,27)28)22-32-18(12-37-22)24(3)7-8-24/h4-5,10-12,30H,6-9,13H2,1-3H3,(H,29,31,33)
• InChIKey: VKXXOUNTWDIVMX-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 164973574) is 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is CC1(c2csc(-n3c4nc(Nc5ccc6c(c5)CCNC6(C)C)ncc4c(=O)n3CC(F)(F)F)n2)CC1.

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

The InChIKey is VKXXOUNTWDIVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7OS/c1-23(2)17-5-4-15(10-14(17)6-9-30-23)31-21-29-11-16-19(33-21)35(34(20(16)36)13-25(26,27)28)22-32-18(12-37-22)24(3)7-8-24/h4-5,10-12,30H,6-9,13H2,1-3H3,(H,29,31,33).

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

6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 529.59 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 164973574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).