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

C23H21ClF3N5O5 — CID 90402712

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O
InChIInChI=1S/C23H21ClF3N5O5/c1-13(33)8-9-31-20(34)18-19(30(2)22(31)35)29-21(32(18)12-15-7-6-14(24)11-28-15)36-16-4-3-5-17(10-16)37-23(25,26)27/h3-7,10-11,13,33H,8-9,12H2,1-2H3
InChIKeyYUANFCNEVKEHLY-UHFFFAOYSA-N
MW539.90 g/mol
LogP3.46
Rot. Bonds8

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

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402712) has the molecular formula C23H21ClF3N5O5 and a molecular weight of 539.90 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402712
Molecular FormulaC23H21ClF3N5O5
Molecular Weight539.90 g/mol
Exact Mass539.12
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O
InChIInChI=1S/C23H21ClF3N5O5/c1-13(33)8-9-31-20(34)18-19(30(2)22(31)35)29-21(32(18)12-15-7-6-14(24)11-28-15)36-16-4-3-5-17(10-16)37-23(25,26)27/h3-7,10-11,13,33H,8-9,12H2,1-2H3
InChIKeyYUANFCNEVKEHLY-UHFFFAOYSA-N
XLogP3.46
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.90
LogP ≤ 53.46
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]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402712) is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is YUANFCNEVKEHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O5/c1-13(33)8-9-31-20(34)18-19(30(2)22(31)35)29-21(32(18)12-15-7-6-14(24)11-28-15)36-16-4-3-5-17(10-16)37-23(25,26)27/h3-7,10-11,13,33H,8-9,12H2,1-2H3.
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 539.90 g/mol, XLogP of 3.46, 8 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]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).