[1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C22H27ClN6O2S — CID 176866997

About [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866997) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176866997
• Molecular Formula: C22H27ClN6O2S
• Molecular Weight: 475.02 g/mol
• Exact Mass: 474.16
• IUPAC Name: [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• SMILES: O=S1CCCCc2nc(N3CC4C(C3)C4c3ncc(Cl)cn3)nc(NC3(CO)CCC3)c21
• InChI: InChI=1S/C22H27ClN6O2S/c23-13-8-24-19(25-9-13)17-14-10-29(11-15(14)17)21-26-16-4-1-2-7-32(31)18(16)20(27-21)28-22(12-30)5-3-6-22/h8-9,14-15,17,30H,1-7,10-12H2,(H,26,27,28)
• InChIKey: RQKQGAMQIZQYKC-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.02
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The IUPAC name of [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866997) is [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

What is the SMILES notation for [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The canonical SMILES for [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=S1CCCCc2nc(N3CC4C(C3)C4c3ncc(Cl)cn3)nc(NC3(CO)CCC3)c21.

What is the InChIKey of [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The InChIKey is RQKQGAMQIZQYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c23-13-8-24-19(25-9-13)17-14-10-29(11-15(14)17)21-26-16-4-1-2-7-32(31)18(16)20(27-21)28-22(12-30)5-3-6-22/h8-9,14-15,17,30H,1-7,10-12H2,(H,26,27,28).

What are the key properties of [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

[1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 475.02 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).