[1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C22H23ClF2N4O2S — CID 176867293

IUPAC[1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@]1c2c(nc(N3CC4C(C3)C4c3ccc(Cl)cc3)nc2NC2(CO)CCC2)CC1(F)F
InChIInChI=1S/C22H23ClF2N4O2S/c23-13-4-2-12(3-5-13)17-14-9-29(10-15(14)17)20-26-16-8-22(24,25)32(31)18(16)19(27-20)28-21(11-30)6-1-7-21/h2-5,14-15,17,30H,1,6-11H2,(H,26,27,28)/t14?,15?,17?,32-/m0/s1
InChIKeyBHGRCIUEYYYLKW-IIHCZZGTSA-N
MW480.97 g/mol
LogP3.56
Rot. Bonds5

About [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176867293) has the molecular formula C22H23ClF2N4O2S and a molecular weight of 480.97 g/mol. Its IUPAC name is [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176867293
Molecular FormulaC22H23ClF2N4O2S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name[1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@]1c2c(nc(N3CC4C(C3)C4c3ccc(Cl)cc3)nc2NC2(CO)CCC2)CC1(F)F
InChIInChI=1S/C22H23ClF2N4O2S/c23-13-4-2-12(3-5-13)17-14-9-29(10-15(14)17)20-26-16-8-22(24,25)32(31)18(16)19(27-20)28-21(11-30)6-1-7-21/h2-5,14-15,17,30H,1,6-11H2,(H,26,27,28)/t14?,15?,17?,32-/m0/s1
InChIKeyBHGRCIUEYYYLKW-IIHCZZGTSA-N
XLogP3.56
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176867293) is [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@]1c2c(nc(N3CC4C(C3)C4c3ccc(Cl)cc3)nc2NC2(CO)CCC2)CC1(F)F.
What is the InChIKey of [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is BHGRCIUEYYYLKW-IIHCZZGTSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2S/c23-13-4-2-12(3-5-13)17-14-9-29(10-15(14)17)20-26-16-8-22(24,25)32(31)18(16)19(27-20)28-21(11-30)6-1-7-21/h2-5,14-15,17,30H,1,6-11H2,(H,26,27,28)/t14?,15?,17?,32-/m0/s1.
What are the key properties of [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 480.97 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176867293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).