1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

C25H24F3N7O2 — CID 165050166

About 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 165050166) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 165050166
• Molecular Formula: C25H24F3N7O2
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC1(c2coc(-n3c4nc(Nc5ccc6c(c5)CCNC65CC5)ncc4c(=O)n3CC(F)(F)F)n2)CC1
• InChI: InChI=1S/C25H24F3N7O2/c1-23(5-6-23)18-12-37-22(32-18)35-19-16(20(36)34(35)13-25(26,27)28)11-29-21(33-19)31-15-2-3-17-14(10-15)4-9-30-24(17)7-8-24/h2-3,10-12,30H,4-9,13H2,1H3,(H,29,31,33)
• InChIKey: YQASUEPLMMTLTE-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 102.80 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	511.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 165050166) is 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is CC1(c2coc(-n3c4nc(Nc5ccc6c(c5)CCNC65CC5)ncc4c(=O)n3CC(F)(F)F)n2)CC1.

What is the InChIKey of 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is YQASUEPLMMTLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-23(5-6-23)18-12-37-22(32-18)35-19-16(20(36)34(35)13-25(26,27)28)11-29-21(33-19)31-15-2-3-17-14(10-15)4-9-30-24(17)7-8-24/h2-3,10-12,30H,4-9,13H2,1H3,(H,29,31,33).

What are the key properties of 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 511.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 165050166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).