[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C25H31ClN4O2S — CID 176866502

IUPAC[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESCC1(C)Cc2nc(N3CC4CC(C3)C4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c2[S@@]1=O
InChIInChI=1S/C25H31ClN4O2S/c1-24(2)11-19-21(33(24)32)22(29-25(14-31)8-3-9-25)28-23(27-19)30-12-16-10-17(13-30)20(16)15-4-6-18(26)7-5-15/h4-7,16-17,20,31H,3,8-14H2,1-2H3,(H,27,28,29)/t16?,17?,20?,33-/m0/s1
InChIKeyYFCKBFWYMRPLCL-XTODHZDPSA-N
MW487.07 g/mol
LogP4.14
Rot. Bonds5

About [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866502) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176866502
Molecular FormulaC25H31ClN4O2S
Molecular Weight487.07 g/mol
Exact Mass486.19
IUPAC Name[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESCC1(C)Cc2nc(N3CC4CC(C3)C4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c2[S@@]1=O
InChIInChI=1S/C25H31ClN4O2S/c1-24(2)11-19-21(33(24)32)22(29-25(14-31)8-3-9-25)28-23(27-19)30-12-16-10-17(13-30)20(16)15-4-6-18(26)7-5-15/h4-7,16-17,20,31H,3,8-14H2,1-2H3,(H,27,28,29)/t16?,17?,20?,33-/m0/s1
InChIKeyYFCKBFWYMRPLCL-XTODHZDPSA-N
XLogP4.14
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.07
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868736
[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
[1-[[2-[5-(4-chlorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867038
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867578
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866638
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866937
[1-[[(5S)-2-[5-(4-chlorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868200
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868875
[1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176866626
[1-[[(5S)-2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868267
[1-[[2-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866487
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867633

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866502) is [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is CC1(C)Cc2nc(N3CC4CC(C3)C4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c2[S@@]1=O.
What is the InChIKey of [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is YFCKBFWYMRPLCL-XTODHZDPSA-N. The full InChI is InChI=1S/C25H31ClN4O2S/c1-24(2)11-19-21(33(24)32)22(29-25(14-31)8-3-9-25)28-23(27-19)30-12-16-10-17(13-30)20(16)15-4-6-18(26)7-5-15/h4-7,16-17,20,31H,3,8-14H2,1-2H3,(H,27,28,29)/t16?,17?,20?,33-/m0/s1.
What are the key properties of [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 487.07 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).