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

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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).