6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C31H39FN8O2 — CID 170044293

About 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170044293) has the molecular formula C31H39FN8O2 and a molecular weight of 574.71 g/mol. Its IUPAC name is 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170044293
• Molecular Formula: C31H39FN8O2
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.32
• IUPAC Name: 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc(N4CC5CC(CN(CCF)C5)C4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C31H39FN8O2/c1-20(2)39-29(41)25-15-33-30(36-28(25)40(39)27-7-5-6-26(35-27)31(3,4)42)34-23-8-10-24(11-9-23)38-18-21-14-22(19-38)17-37(16-21)13-12-32/h5-11,15,20-22,42H,12-14,16-19H2,1-4H3,(H,33,34,36)
• InChIKey: XDZLPTCFNAPGEB-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 170044293) is 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(N4CC5CC(CN(CCF)C5)C4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is XDZLPTCFNAPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O2/c1-20(2)39-29(41)25-15-33-30(36-28(25)40(39)27-7-5-6-26(35-27)31(3,4)42)34-23-8-10-24(11-9-23)38-18-21-14-22(19-38)17-37(16-21)13-12-32/h5-11,15,20-22,42H,12-14,16-19H2,1-4H3,(H,33,34,36).

What are the key properties of 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 574.71 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-(2-fluoroethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170044293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).