2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

C25H27F2N7O — CID 155204196

About 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155204196) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155204196
• Molecular Formula: C25H27F2N7O
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.22
• IUPAC Name: 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCn1c(=O)c2cnc(Nc3cc4c(cc3F)CNCC4)nc2n1-c1cccc(C(C)(C)CF)n1
• InChI: InChI=1S/C25H27F2N7O/c1-4-33-23(35)17-13-29-24(30-19-11-15-8-9-28-12-16(15)10-18(19)27)32-22(17)34(33)21-7-5-6-20(31-21)25(2,3)14-26/h5-7,10-11,13,28H,4,8-9,12,14H2,1-3H3,(H,29,30,32)
• InChIKey: CNNWUOYRFYWYRV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 155204196) is 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3cc4c(cc3F)CNCC4)nc2n1-c1cccc(C(C)(C)CF)n1.

What is the InChIKey of 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is CNNWUOYRFYWYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O/c1-4-33-23(35)17-13-29-24(30-19-11-15-8-9-28-12-16(15)10-18(19)27)32-22(17)34(33)21-7-5-6-20(31-21)25(2,3)14-26/h5-7,10-11,13,28H,4,8-9,12,14H2,1-3H3,(H,29,30,32).

What are the key properties of 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 479.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155204196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).