7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C23H21ClF3N5O5 — CID 90402703

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C23H21ClF3N5O5/c1-2-30-19-18(20(34)31(22(30)35)9-4-10-33)32(13-15-8-7-14(24)12-28-15)21(29-19)36-16-5-3-6-17(11-16)37-23(25,26)27/h3,5-8,11-12,33H,2,4,9-10,13H2,1H3
InChIKeyIYLRUTFLEYJEGZ-UHFFFAOYSA-N
MW539.90 g/mol
LogP3.55
Rot. Bonds9

About 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402703) has the molecular formula C23H21ClF3N5O5 and a molecular weight of 539.90 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402703
Molecular FormulaC23H21ClF3N5O5
Molecular Weight539.90 g/mol
Exact Mass539.12
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C23H21ClF3N5O5/c1-2-30-19-18(20(34)31(22(30)35)9-4-10-33)32(13-15-8-7-14(24)12-28-15)21(29-19)36-16-5-3-6-17(11-16)37-23(25,26)27/h3,5-8,11-12,33H,2,4,9-10,13H2,1H3
InChIKeyIYLRUTFLEYJEGZ-UHFFFAOYSA-N
XLogP3.55
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.90
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402703) is 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is IYLRUTFLEYJEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O5/c1-2-30-19-18(20(34)31(22(30)35)9-4-10-33)32(13-15-8-7-14(24)12-28-15)21(29-19)36-16-5-3-6-17(11-16)37-23(25,26)27/h3,5-8,11-12,33H,2,4,9-10,13H2,1H3.
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 539.90 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-pyridinyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).