[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol

C11H12ClF2N3O2S — CID 170565076

IUPAC[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol
SMILESO=[S@@]1CCc2nc(Cl)nc(NC3(CO)CC(F)(F)C3)c21
InChIInChI=1S/C11H12ClF2N3O2S/c12-9-15-6-1-2-20(19)7(6)8(16-9)17-10(5-18)3-11(13,14)4-10/h18H,1-5H2,(H,15,16,17)/t20-/m1/s1
InChIKeyGMLFLMBPBJCSAS-HXUWFJFHSA-N
MW323.75 g/mol
LogP1.37
Rot. Bonds3

About [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol

[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol (PubChem CID 170565076) has the molecular formula C11H12ClF2N3O2S and a molecular weight of 323.75 g/mol. Its IUPAC name is [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol
PubChem CID170565076
Molecular FormulaC11H12ClF2N3O2S
Molecular Weight323.75 g/mol
Exact Mass323.03
IUPAC Name[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol
SMILESO=[S@@]1CCc2nc(Cl)nc(NC3(CO)CC(F)(F)C3)c21
InChIInChI=1S/C11H12ClF2N3O2S/c12-9-15-6-1-2-20(19)7(6)8(16-9)17-10(5-18)3-11(13,14)4-10/h18H,1-5H2,(H,15,16,17)/t20-/m1/s1
InChIKeyGMLFLMBPBJCSAS-HXUWFJFHSA-N
XLogP1.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol with MolForge

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Related Compounds

1-[(2-Chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-cyclobutanemethanol
CID 71529246
US11299497, Example 23
CID 164607273
(R)-2-Chloro-4-((1-(hydroxymethyl)cyclobutyl)amino)-6,7-dihydrothieno[3,2-D]pyrimidine 5-oxide
CID 170565079
2-[(2-Chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol
CID 59708438
2-[(2-Chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol
CID 59708469
[1-[(2-Chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3,3-difluorocyclobutyl]methanol
CID 175958195
[1-(6,7-Dihydrothieno[3,2-d]pyrimidin-4-ylamino)-3,3-difluorocyclobutyl]methanol
CID 175958196
[1-[[(5S)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol
CID 175958213
[3,3-Difluoro-1-[(5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
CID 175970589
3-[[(5S)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol
CID 176295137
(3R)-4-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol
CID 176295159
[1-[(2-tert-butyl-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
CID 176867139

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol?
The IUPAC name of [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol (CID 170565076) is [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol.
What is the SMILES notation for [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol?
The canonical SMILES for [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol is O=[S@@]1CCc2nc(Cl)nc(NC3(CO)CC(F)(F)C3)c21.
What is the InChIKey of [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol?
The InChIKey is GMLFLMBPBJCSAS-HXUWFJFHSA-N. The full InChI is InChI=1S/C11H12ClF2N3O2S/c12-9-15-6-1-2-20(19)7(6)8(16-9)17-10(5-18)3-11(13,14)4-10/h18H,1-5H2,(H,15,16,17)/t20-/m1/s1.
What are the key properties of [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol?
[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol has a molecular weight of 323.75 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol is sourced from PubChem (CID 170565076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).