[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

C19H23ClN6O3S — CID 176866240

IUPAC[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
SMILESO=[S@@]1COc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C19H23ClN6O3S/c20-13-8-21-15(22-9-13)12-2-6-26(7-3-12)18-23-16(25-19(10-27)4-1-5-19)14-17(24-18)29-11-30(14)28/h8-9,12,27H,1-7,10-11H2,(H,23,24,25)/t30-/m1/s1
InChIKeyBIBWCUTXTWJGLA-SSEXGKCCSA-N
MW450.95 g/mol
LogP2.09
Rot. Bonds5

About [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

[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 (PubChem CID 176866240) has the molecular formula C19H23ClN6O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176866240
Molecular FormulaC19H23ClN6O3S
Molecular Weight450.95 g/mol
Exact Mass450.12
IUPAC Name[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
SMILESO=[S@@]1COc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C19H23ClN6O3S/c20-13-8-21-15(22-9-13)12-2-6-26(7-3-12)18-23-16(25-19(10-27)4-1-5-19)14-17(24-18)29-11-30(14)28/h8-9,12,27H,1-7,10-11H2,(H,23,24,25)/t30-/m1/s1
InChIKeyBIBWCUTXTWJGLA-SSEXGKCCSA-N
XLogP2.09
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[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-[[(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-[[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
[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
2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one
CID 71288766
[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-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176869170
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868918
[1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868090
[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-[[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866603
[1-[[2-[7-(5-chloropyrimidin-2-yl)-2-azaspiro[3.5]nonan-2-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867020

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=[S@@]1COc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [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?
The InChIKey is BIBWCUTXTWJGLA-SSEXGKCCSA-N. The full InChI is InChI=1S/C19H23ClN6O3S/c20-13-8-21-15(22-9-13)12-2-6-26(7-3-12)18-23-16(25-19(10-27)4-1-5-19)14-17(24-18)29-11-30(14)28/h8-9,12,27H,1-7,10-11H2,(H,23,24,25)/t30-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 450.95 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176866240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).