6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H13F4N7OS — CID 66863154

IUPAC6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2scc(C(F)(F)F)n2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C20H13F4N7OS/c1-9(29-17-15-16(26-7-25-15)27-8-28-17)14-13(10-3-2-4-11(21)5-10)18(32)31-12(20(22,23)24)6-33-19(31)30-14/h2-9H,1H3,(H2,25,26,27,28,29)
InChIKeyRJVNMUBBHSTYFK-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.42
Rot. Bonds4

About 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 66863154) has the molecular formula C20H13F4N7OS and a molecular weight of 475.43 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID66863154
Molecular FormulaC20H13F4N7OS
Molecular Weight475.43 g/mol
Exact Mass475.08
IUPAC Name6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2scc(C(F)(F)F)n2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C20H13F4N7OS/c1-9(29-17-15-16(26-7-25-15)27-8-28-17)14-13(10-3-2-4-11(21)5-10)18(32)31-12(20(22,23)24)6-33-19(31)30-14/h2-9H,1H3,(H2,25,26,27,28,29)
InChIKeyRJVNMUBBHSTYFK-UHFFFAOYSA-N
XLogP4.42
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 66863154) is 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC(Nc1ncnc2nc[nH]c12)c1nc2scc(C(F)(F)F)n2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RJVNMUBBHSTYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N7OS/c1-9(29-17-15-16(26-7-25-15)27-8-28-17)14-13(10-3-2-4-11(21)5-10)18(32)31-12(20(22,23)24)6-33-19(31)30-14/h2-9H,1H3,(H2,25,26,27,28,29).
What are the key properties of 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 475.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 66863154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).