[1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C22H26BrN5O2S — CID 70266833

About [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

[1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 70266833) has the molecular formula C22H26BrN5O2S and a molecular weight of 504.45 g/mol. Its IUPAC name is [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• PubChem CID: 70266833
• Molecular Formula: C22H26BrN5O2S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 503.10
• IUPAC Name: [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• SMILES: O=S1CCc2nc(N3CCC4CN(c5ccc(Br)cc5)C4C3)nc(NC3(CO)CC3)c21
• InChI: InChI=1S/C22H26BrN5O2S/c23-15-1-3-16(4-2-15)28-11-14-5-9-27(12-18(14)28)21-24-17-6-10-31(30)19(17)20(25-21)26-22(13-29)7-8-22/h1-4,14,18,29H,5-13H2,(H,24,25,26)
• InChIKey: BIZVRCUSQPDJBI-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The IUPAC name of [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 70266833) is [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

What is the SMILES notation for [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The canonical SMILES for [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is O=S1CCc2nc(N3CCC4CN(c5ccc(Br)cc5)C4C3)nc(NC3(CO)CC3)c21.

What is the InChIKey of [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The InChIKey is BIZVRCUSQPDJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O2S/c23-15-1-3-16(4-2-15)28-11-14-5-9-27(12-18(14)28)21-24-17-6-10-31(30)19(17)20(25-21)26-22(13-29)7-8-22/h1-4,14,18,29H,5-13H2,(H,24,25,26).

What are the key properties of [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

[1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 504.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 70266833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).