(5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C20H21FN4O2S — CID 138688152

IUPAC(5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=[S@@]1CCc2nc(N3CC(Oc4ccc(F)cc4)C3)nc(NC34CC(C3)C4)c21
InChIInChI=1S/C20H21FN4O2S/c21-13-1-3-14(4-2-13)27-15-10-25(11-15)19-22-16-5-6-28(26)17(16)18(23-19)24-20-7-12(8-20)9-20/h1-4,12,15H,5-11H2,(H,22,23,24)/t12?,20?,28-/m1/s1
InChIKeyCKTOLKNJXLKTMF-HBKYRLIGSA-N
MW400.48 g/mol
LogP2.51
Rot. Bonds5

About (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

(5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 138688152) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID138688152
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name(5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=[S@@]1CCc2nc(N3CC(Oc4ccc(F)cc4)C3)nc(NC34CC(C3)C4)c21
InChIInChI=1S/C20H21FN4O2S/c21-13-1-3-14(4-2-13)27-15-10-25(11-15)19-22-16-5-6-28(26)17(16)18(23-19)24-20-7-12(8-20)9-20/h1-4,12,15H,5-11H2,(H,22,23,24)/t12?,20?,28-/m1/s1
InChIKeyCKTOLKNJXLKTMF-HBKYRLIGSA-N
XLogP2.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 138688152) is (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=[S@@]1CCc2nc(N3CC(Oc4ccc(F)cc4)C3)nc(NC34CC(C3)C4)c21.
What is the InChIKey of (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CKTOLKNJXLKTMF-HBKYRLIGSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-13-1-3-14(4-2-13)27-15-10-25(11-15)19-22-16-5-6-28(26)17(16)18(23-19)24-20-7-12(8-20)9-20/h1-4,12,15H,5-11H2,(H,22,23,24)/t12?,20?,28-/m1/s1.
What are the key properties of (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
(5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 400.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(1-bicyclo[1.1.1]pentanyl)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 138688152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).