[1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol

C22H25ClN4O3S — CID 176866311

IUPAC[1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1COc2nc(N3CC4CC3CC4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C22H25ClN4O3S/c23-15-4-2-13(3-5-15)17-9-16-8-14(17)10-27(16)21-24-19(26-22(11-28)6-1-7-22)18-20(25-21)30-12-31(18)29/h2-5,14,16-17,28H,1,6-12H2,(H,24,25,26)/t14?,16?,17?,31-/m1/s1
InChIKeyNZYGQMRNEKFWRO-MPJZPXJTSA-N
MW460.99 g/mol
LogP3.30
Rot. Bonds5

About [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol

[1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol (PubChem CID 176866311) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
PubChem CID176866311
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name[1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1COc2nc(N3CC4CC3CC4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C22H25ClN4O3S/c23-15-4-2-13(3-5-15)17-9-16-8-14(17)10-27(16)21-24-19(26-22(11-28)6-1-7-22)18-20(25-21)30-12-31(18)29/h2-5,14,16-17,28H,1,6-12H2,(H,24,25,26)/t14?,16?,17?,31-/m1/s1
InChIKeyNZYGQMRNEKFWRO-MPJZPXJTSA-N
XLogP3.30
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[5-[3-(4-chlorophenyl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176869285
[1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867736
[1-[[(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176867384
[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868746
[1-[[(1S)-5-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176866240
[1-[[(1S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176869340
[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868840
[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-[[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]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866638
[1-[[(1S)-5-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176866710
[1-[[(5R)-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 176866759

Frequently Asked Questions

What is the IUPAC name of [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol (CID 176866311) is [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol is O=[S@@]1COc2nc(N3CC4CC3CC4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol?
The InChIKey is NZYGQMRNEKFWRO-MPJZPXJTSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c23-15-4-2-13(3-5-15)17-9-16-8-14(17)10-27(16)21-24-19(26-22(11-28)6-1-7-22)18-20(25-21)30-12-31(18)29/h2-5,14,16-17,28H,1,6-12H2,(H,24,25,26)/t14?,16?,17?,31-/m1/s1.
What are the key properties of [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol?
[1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol has a molecular weight of 460.99 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).