1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H22F3N5O5 — CID 90402861

IUPAC1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1
InChIInChI=1S/C24H22F3N5O5/c1-30-19-18(20(33)31(22(30)34)12-10-23(35)8-9-23)32(14-15-5-2-3-11-28-15)21(29-19)36-16-6-4-7-17(13-16)37-24(25,26)27/h2-7,11,13,35H,8-10,12,14H2,1H3
InChIKeyRDBJUWREGKYYRM-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.95
Rot. Bonds8

About 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402861) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402861
Molecular FormulaC24H22F3N5O5
Molecular Weight517.46 g/mol
Exact Mass517.16
IUPAC Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1
InChIInChI=1S/C24H22F3N5O5/c1-30-19-18(20(33)31(22(30)34)12-10-23(35)8-9-23)32(14-15-5-2-3-11-28-15)21(29-19)36-16-6-4-7-17(13-16)37-24(25,26)27/h2-7,11,13,35H,8-10,12,14H2,1H3
InChIKeyRDBJUWREGKYYRM-UHFFFAOYSA-N
XLogP2.95
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402861) is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1.
What is the InChIKey of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is RDBJUWREGKYYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c1-30-19-18(20(33)31(22(30)34)12-10-23(35)8-9-23)32(14-15-5-2-3-11-28-15)21(29-19)36-16-6-4-7-17(13-16)37-24(25,26)27/h2-7,11,13,35H,8-10,12,14H2,1H3.
What are the key properties of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 517.46 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).