[1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C21H24FN5O2S — CID 25265173

About [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

[1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 25265173) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• PubChem CID: 25265173
• Molecular Formula: C21H24FN5O2S
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.16
• IUPAC Name: [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• SMILES: O=S1CCc2nc(N3CC4CC3CN4c3cccc(F)c3)nc(NC3(CO)CC3)c21
• InChI: InChI=1S/C21H24FN5O2S/c22-13-2-1-3-14(8-13)26-10-16-9-15(26)11-27(16)20-23-17-4-7-30(29)18(17)19(24-20)25-21(12-28)5-6-21/h1-3,8,15-16,28H,4-7,9-12H2,(H,23,24,25)
• InChIKey: BCBNJVVLIWAMBQ-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The IUPAC name of [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 25265173) is [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

What is the SMILES notation for [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The canonical SMILES for [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is O=S1CCc2nc(N3CC4CC3CN4c3cccc(F)c3)nc(NC3(CO)CC3)c21.

What is the InChIKey of [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The InChIKey is BCBNJVVLIWAMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c22-13-2-1-3-14(8-13)26-10-16-9-15(26)11-27(16)20-23-17-4-7-30(29)18(17)19(24-20)25-21(12-28)5-6-21/h1-3,8,15-16,28H,4-7,9-12H2,(H,23,24,25).

What are the key properties of [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

[1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 429.52 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 25265173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).