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

C25H26F3N5O6 — CID 90402826

IUPAC1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(OCCOc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1
InChIInChI=1S/C25H26F3N5O6/c1-16-7-8-17(14-29-16)15-33-20-21(31(2)24(36)32(22(20)35)9-4-10-34)30-23(33)38-12-11-37-18-5-3-6-19(13-18)39-25(26,27)28/h3,5-8,13-14,34H,4,9-12,15H2,1-2H3
InChIKeyODABKLAIVWNWEK-UHFFFAOYSA-N
MW549.51 g/mol
LogP2.39
Rot. Bonds11

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

1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90402826) has the molecular formula C25H26F3N5O6 and a molecular weight of 549.51 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
PubChem CID90402826
Molecular FormulaC25H26F3N5O6
Molecular Weight549.51 g/mol
Exact Mass549.18
IUPAC Name1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(OCCOc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1
InChIInChI=1S/C25H26F3N5O6/c1-16-7-8-17(14-29-16)15-33-20-21(31(2)24(36)32(22(20)35)9-4-10-34)30-23(33)38-12-11-37-18-5-3-6-19(13-18)39-25(26,27)28/h3,5-8,13-14,34H,4,9-12,15H2,1-2H3
InChIKeyODABKLAIVWNWEK-UHFFFAOYSA-N
XLogP2.39
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90402826) is 1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is Cc1ccc(Cn2c(OCCOc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The InChIKey is ODABKLAIVWNWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O6/c1-16-7-8-17(14-29-16)15-33-20-21(31(2)24(36)32(22(20)35)9-4-10-34)30-23(33)38-12-11-37-18-5-3-6-19(13-18)39-25(26,27)28/h3,5-8,13-14,34H,4,9-12,15H2,1-2H3.
What are the key properties of 1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 549.51 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90402826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).