1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

C25H22F5N7O — CID 167017713

About 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167017713) has the molecular formula C25H22F5N7O and a molecular weight of 531.49 g/mol. Its IUPAC name is 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167017713
• Molecular Formula: C25H22F5N7O
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.18
• IUPAC Name: 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: O=c1c2cnc(Nc3ccc4c(c3)CCNC4)nc2n(-c2nc(C3(CF)CC3)ccc2F)n1CC(F)(F)F
• InChI: InChI=1S/C25H22F5N7O/c26-12-24(6-7-24)19-4-3-18(27)21(34-19)37-20-17(22(38)36(37)13-25(28,29)30)11-32-23(35-20)33-16-2-1-15-10-31-8-5-14(15)9-16/h1-4,9,11,31H,5-8,10,12-13H2,(H,32,33,35)
• InChIKey: PBOVBKSYOCYLME-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 167017713) is 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is O=c1c2cnc(Nc3ccc4c(c3)CCNC4)nc2n(-c2nc(C3(CF)CC3)ccc2F)n1CC(F)(F)F.

What is the InChIKey of 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is PBOVBKSYOCYLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N7O/c26-12-24(6-7-24)19-4-3-18(27)21(34-19)37-20-17(22(38)36(37)13-25(28,29)30)11-32-23(35-20)33-16-2-1-15-10-31-8-5-14(15)9-16/h1-4,9,11,31H,5-8,10,12-13H2,(H,32,33,35).

What are the key properties of 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 531.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167017713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).