4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile

C24H20F3N5O5 — CID 90402632

IUPAC4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C#N)cc1
InChIInChI=1S/C24H20F3N5O5/c1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-28)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(25,26)27/h2,4-9,12,33H,3,10-11,14H2,1H3
InChIKeyBMGWCKMVHIRGPD-UHFFFAOYSA-N
MW515.45 g/mol
LogP2.89
Rot. Bonds8

About 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile

4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile (PubChem CID 90402632) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile
PubChem CID90402632
Molecular FormulaC24H20F3N5O5
Molecular Weight515.45 g/mol
Exact Mass515.14
IUPAC Name4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C#N)cc1
InChIInChI=1S/C24H20F3N5O5/c1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-28)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(25,26)27/h2,4-9,12,33H,3,10-11,14H2,1H3
InChIKeyBMGWCKMVHIRGPD-UHFFFAOYSA-N
XLogP2.89
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile (CID 90402632) is 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile?
The InChIKey is BMGWCKMVHIRGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O5/c1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-28)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(25,26)27/h2,4-9,12,33H,3,10-11,14H2,1H3.
What are the key properties of 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile?
4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile has a molecular weight of 515.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 90402632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).