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

C23H19F6N5O5 — CID 90402672

IUPAC1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H19F6N5O5/c1-32-18-17(19(36)33(21(32)37)8-3-9-35)34(12-13-6-7-16(30-11-13)22(24,25)26)20(31-18)38-14-4-2-5-15(10-14)39-23(27,28)29/h2,4-7,10-11,35H,3,8-9,12H2,1H3
InChIKeyJRONEVQGJWBEPT-UHFFFAOYSA-N
MW559.42 g/mol
LogP3.43
Rot. Bonds8

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

1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione (PubChem CID 90402672) has the molecular formula C23H19F6N5O5 and a molecular weight of 559.42 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione
PubChem CID90402672
Molecular FormulaC23H19F6N5O5
Molecular Weight559.42 g/mol
Exact Mass559.13
IUPAC Name1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H19F6N5O5/c1-32-18-17(19(36)33(21(32)37)8-3-9-35)34(12-13-6-7-16(30-11-13)22(24,25)26)20(31-18)38-14-4-2-5-15(10-14)39-23(27,28)29/h2,4-7,10-11,35H,3,8-9,12H2,1H3
InChIKeyJRONEVQGJWBEPT-UHFFFAOYSA-N
XLogP3.43
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione (CID 90402672) is 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione?
The InChIKey is JRONEVQGJWBEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N5O5/c1-32-18-17(19(36)33(21(32)37)8-3-9-35)34(12-13-6-7-16(30-11-13)22(24,25)26)20(31-18)38-14-4-2-5-15(10-14)39-23(27,28)29/h2,4-7,10-11,35H,3,8-9,12H2,1H3.
What are the key properties of 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione?
1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione has a molecular weight of 559.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90402672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).