[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

C20H23ClN6O3S — CID 176867384

IUPAC[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
SMILESO=[S@]1COc2nc(N3C4CC(c5ncc(Cl)cn5)CC3C4)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C20H23ClN6O3S/c21-12-7-22-16(23-8-12)11-4-13-6-14(5-11)27(13)19-24-17(26-20(9-28)2-1-3-20)15-18(25-19)30-10-31(15)29/h7-8,11,13-14,28H,1-6,9-10H2,(H,24,25,26)/t11?,13?,14?,31-/m0/s1
InChIKeyZMHDLLXOUXCREI-WHKGAHEKSA-N
MW462.96 g/mol
LogP2.23
Rot. Bonds5

About [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

[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 (PubChem CID 176867384) has the molecular formula C20H23ClN6O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176867384
Molecular FormulaC20H23ClN6O3S
Molecular Weight462.96 g/mol
Exact Mass462.12
IUPAC Name[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
SMILESO=[S@]1COc2nc(N3C4CC(c5ncc(Cl)cn5)CC3C4)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C20H23ClN6O3S/c21-12-7-22-16(23-8-12)11-4-13-6-14(5-11)27(13)19-24-17(26-20(9-28)2-1-3-20)15-18(25-19)30-10-31(15)29/h7-8,11,13-14,28H,1-6,9-10H2,(H,24,25,26)/t11?,13?,14?,31-/m0/s1
InChIKeyZMHDLLXOUXCREI-WHKGAHEKSA-N
XLogP2.23
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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 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-[[(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-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869220
[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-[[(5S)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176867015
[1-[[(5S)-9-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl]amino]cyclobutyl]methanol
CID 176867696
[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-[[(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
[1-[[5-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)piperidin-1-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176867449
(1S)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[2,3-c]pyridine-4-carbonitrile
CID 176869095
[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-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 176867014
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=[S@]1COc2nc(N3C4CC(c5ncc(Cl)cn5)CC3C4)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [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?
The InChIKey is ZMHDLLXOUXCREI-WHKGAHEKSA-N. The full InChI is InChI=1S/C20H23ClN6O3S/c21-12-7-22-16(23-8-12)11-4-13-6-14(5-11)27(13)19-24-17(26-20(9-28)2-1-3-20)15-18(25-19)30-10-31(15)29/h7-8,11,13-14,28H,1-6,9-10H2,(H,24,25,26)/t11?,13?,14?,31-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 462.96 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176867384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).