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

C25H26F3N5O5 — CID 90402906

IUPAC1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C)nc1
InChIInChI=1S/C25H26F3N5O5/c1-3-10-31-21-20(22(35)32(24(31)36)11-5-12-34)33(15-17-9-8-16(2)29-14-17)23(30-21)37-18-6-4-7-19(13-18)38-25(26,27)28/h4,6-9,13-14,34H,3,5,10-12,15H2,1-2H3
InChIKeyHPVMFCLUWBCVGS-UHFFFAOYSA-N
MW533.51 g/mol
LogP3.59
Rot. Bonds10

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

1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402906) has the molecular formula C25H26F3N5O5 and a molecular weight of 533.51 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402906
Molecular FormulaC25H26F3N5O5
Molecular Weight533.51 g/mol
Exact Mass533.19
IUPAC Name1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C)nc1
InChIInChI=1S/C25H26F3N5O5/c1-3-10-31-21-20(22(35)32(24(31)36)11-5-12-34)33(15-17-9-8-16(2)29-14-17)23(30-21)37-18-6-4-7-19(13-18)38-25(26,27)28/h4,6-9,13-14,34H,3,5,10-12,15H2,1-2H3
InChIKeyHPVMFCLUWBCVGS-UHFFFAOYSA-N
XLogP3.59
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 85473438
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
3-(Cyclopropylmethyl)-8-methoxy-1-[(3-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137635053
1-Benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 11047906
7-[(3-Methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 3756386
1-[(4-Methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione
CID 11013957
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
CID 57392463
1-Benzyl-3-(3-hydroxypropyl)-8-methoxypurino[7,8-a]pyridine-2,4-dione
CID 137655920
3-(Cyclopropylmethyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137660421
1-[(4-Fluorophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione
CID 1077742
N-[2-(3-methoxyphenoxy)ethyl]-2,6-dimethyl-imidazo[1,2-a]pyridine-3-carboxamide
CID 134150873
7-[2-Hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 665420

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402906) is 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C)nc1.
What is the InChIKey of 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is HPVMFCLUWBCVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O5/c1-3-10-31-21-20(22(35)32(24(31)36)11-5-12-34)33(15-17-9-8-16(2)29-14-17)23(30-21)37-18-6-4-7-19(13-18)38-25(26,27)28/h4,6-9,13-14,34H,3,5,10-12,15H2,1-2H3.
What are the key properties of 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 533.51 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).