[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

C19H23ClN6O4S2 — CID 176866710

IUPAC[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
SMILESO=[S@@]1COc2nc(N=S3(=O)CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C19H23ClN6O4S2/c20-13-8-21-15(22-9-13)12-2-6-32(29,7-3-12)26-18-23-16(25-19(10-27)4-1-5-19)14-17(24-18)30-11-31(14)28/h8-9,12,27H,1-7,10-11H2,(H,23,24,25)/t12?,31-,32?/m1/s1
InChIKeyCJGGZMWQEOZFJQ-XJUWJIGWSA-N
MW499.02 g/mol
LogP2.38
Rot. Bonds5

About [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

[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 (PubChem CID 176866710) has the molecular formula C19H23ClN6O4S2 and a molecular weight of 499.02 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176866710
Molecular FormulaC19H23ClN6O4S2
Molecular Weight499.02 g/mol
Exact Mass498.09
IUPAC Name[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
SMILESO=[S@@]1COc2nc(N=S3(=O)CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C19H23ClN6O4S2/c20-13-8-21-15(22-9-13)12-2-6-32(29,7-3-12)26-18-23-16(25-19(10-27)4-1-5-19)14-17(24-18)30-11-31(14)28/h8-9,12,27H,1-7,10-11H2,(H,23,24,25)/t12?,31-,32?/m1/s1
InChIKeyCJGGZMWQEOZFJQ-XJUWJIGWSA-N
XLogP2.38
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Related Compounds

[1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869197
[1-[[(5S)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867237
[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-[[(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-[[(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-[[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-[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
[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-[[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-[[(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-[[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)-1-oxothian-1-ylidene]amino]-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)-1-oxothian-1-ylidene]amino]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol (CID 176866710) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=[S@@]1COc2nc(N=S3(=O)CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [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?
The InChIKey is CJGGZMWQEOZFJQ-XJUWJIGWSA-N. The full InChI is InChI=1S/C19H23ClN6O4S2/c20-13-8-21-15(22-9-13)12-2-6-32(29,7-3-12)26-18-23-16(25-19(10-27)4-1-5-19)14-17(24-18)30-11-31(14)28/h8-9,12,27H,1-7,10-11H2,(H,23,24,25)/t12?,31-,32?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 499.02 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176866710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).