1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-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

C25H23F4N7OS — CID 155203185

About 1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-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-(fluoromethyl)cyclopropyl]-1,3-thiazol-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 155203185) has the molecular formula C25H23F4N7OS and a molecular weight of 545.57 g/mol. Its IUPAC name is 1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-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-(fluoromethyl)cyclopropyl]-1,3-thiazol-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: 155203185
• Molecular Formula: C25H23F4N7OS
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.16
• IUPAC Name: 1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-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: O=c1c2cnc(Nc3ccc4c(c3)CCNC43CC3)nc2n(-c2nc(C3(CF)CC3)cs2)n1CC(F)(F)F
• InChI: InChI=1S/C25H23F4N7OS/c26-12-23(4-5-23)18-11-38-22(33-18)36-19-16(20(37)35(36)13-25(27,28)29)10-30-21(34-19)32-15-1-2-17-14(9-15)3-8-31-24(17)6-7-24/h1-2,9-11,31H,3-8,12-13H2,(H,30,32,34)
• InChIKey: OENCOSOZEQVWLL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-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-(fluoromethyl)cyclopropyl]-1,3-thiazol-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 155203185) is 1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-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-(fluoromethyl)cyclopropyl]-1,3-thiazol-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-(fluoromethyl)cyclopropyl]-1,3-thiazol-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 O=c1c2cnc(Nc3ccc4c(c3)CCNC43CC3)nc2n(-c2nc(C3(CF)CC3)cs2)n1CC(F)(F)F.

What is the InChIKey of 1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-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 OENCOSOZEQVWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7OS/c26-12-23(4-5-23)18-11-38-22(33-18)36-19-16(20(37)35(36)13-25(27,28)29)10-30-21(34-19)32-15-1-2-17-14(9-15)3-8-31-24(17)6-7-24/h1-2,9-11,31H,3-8,12-13H2,(H,30,32,34).

What are the key properties of 1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-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-(fluoromethyl)cyclopropyl]-1,3-thiazol-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 545.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-thiazol-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 155203185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).