1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one

C27H28F3N7O2 — CID 137471994

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 137471994) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 137471994
• Molecular Formula: C27H28F3N7O2
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.23
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(CC(F)(F)F)CC4)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C27H28F3N7O2/c1-4-11-36-24(38)20-14-31-25(34-23(20)37(36)22-7-5-6-21(33-22)26(2,3)39)32-19-9-8-17-10-12-35(15-18(17)13-19)16-27(28,29)30/h4-9,13-14,39H,1,10-12,15-16H2,2-3H3,(H,31,32,34)
• InChIKey: IHNFMCREDJICNT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 137471994) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(CC(F)(F)F)CC4)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is IHNFMCREDJICNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-4-11-36-24(38)20-14-31-25(34-23(20)37(36)22-7-5-6-21(33-22)26(2,3)39)32-19-9-8-17-10-12-35(15-18(17)13-19)16-27(28,29)30/h4-9,13-14,39H,1,10-12,15-16H2,2-3H3,(H,31,32,34).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 539.56 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 137471994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).