2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C26H24F3N7O — CID 138537281

About 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537281) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537281
• Molecular Formula: C26H24F3N7O
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(F)CC(F)(F)C2)n1
• InChI: InChI=1S/C26H24F3N7O/c1-2-10-35-23(37)19-13-31-24(32-18-7-6-17-12-30-9-8-16(17)11-18)34-22(19)36(35)21-5-3-4-20(33-21)25(27)14-26(28,29)15-25/h2-7,11,13,30H,1,8-10,12,14-15H2,(H,31,32,34)
• InChIKey: AGXVPYBFRZUYDT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 138537281) is 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(F)CC(F)(F)C2)n1.

What is the InChIKey of 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is AGXVPYBFRZUYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-2-10-35-23(37)19-13-31-24(32-18-7-6-17-12-30-9-8-16(17)11-18)34-22(19)36(35)21-5-3-4-20(33-21)25(27)14-26(28,29)15-25/h2-7,11,13,30H,1,8-10,12,14-15H2,(H,31,32,34).

What are the key properties of 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 507.52 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).