3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C26H25FN6O3 — CID 137308164

IUPAC3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(C)cc(F)cc43)ncn2)ccc1-c1noc(=O)[nH]1
InChIInChI=1S/C26H25FN6O3/c1-4-35-23-11-17(5-6-19(23)25-31-26(34)36-32-25)21-13-24(30-14-29-21)28-7-8-33-16(3)10-20-15(2)9-18(27)12-22(20)33/h5-6,9-14H,4,7-8H2,1-3H3,(H,28,29,30)(H,31,32,34)
InChIKeyWOVQIURIMMOEOL-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.71
Rot. Bonds8

About 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137308164) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137308164
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(C)cc(F)cc43)ncn2)ccc1-c1noc(=O)[nH]1
InChIInChI=1S/C26H25FN6O3/c1-4-35-23-11-17(5-6-19(23)25-31-26(34)36-32-25)21-13-24(30-14-29-21)28-7-8-33-16(3)10-20-15(2)9-18(27)12-22(20)33/h5-6,9-14H,4,7-8H2,1-3H3,(H,28,29,30)(H,31,32,34)
InChIKeyWOVQIURIMMOEOL-UHFFFAOYSA-N
XLogP4.71
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine
CID 135333224
N-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(4-methyl-1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine
CID 156760097
N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine
CID 135333560
2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333191
2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333598
4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333460
5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one
CID 150109960
4-[6-[2-(7-chloro-4-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333483
2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 156760065
3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278847
2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 156759866
3-[5-[6-[2-(4-bromo-5-fluoro-2-methylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278918

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 137308164) is 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCOc1cc(-c2cc(NCCn3c(C)cc4c(C)cc(F)cc43)ncn2)ccc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is WOVQIURIMMOEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-4-35-23-11-17(5-6-19(23)25-31-26(34)36-32-25)21-13-24(30-14-29-21)28-7-8-33-16(3)10-20-15(2)9-18(27)12-22(20)33/h5-6,9-14H,4,7-8H2,1-3H3,(H,28,29,30)(H,31,32,34).
What are the key properties of 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 488.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137308164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).