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

C25H25ClF3N5O5 — CID 90441025

IUPAC1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O
InChIInChI=1S/C25H25ClF3N5O5/c1-3-4-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)15-17-9-8-16(26)14-30-17)38-12-11-37-18-6-5-7-19(13-18)39-25(27,28)29/h5-9,13-14H,3-4,10-12,15H2,1-2H3
InChIKeyXWSSTXILXDVUMK-UHFFFAOYSA-N
MW567.95 g/mol
LogP4.15
Rot. Bonds11

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

1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90441025) has the molecular formula C25H25ClF3N5O5 and a molecular weight of 567.95 g/mol. Its IUPAC name is 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
PubChem CID90441025
Molecular FormulaC25H25ClF3N5O5
Molecular Weight567.95 g/mol
Exact Mass567.15
IUPAC Name1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O
InChIInChI=1S/C25H25ClF3N5O5/c1-3-4-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)15-17-9-8-16(26)14-30-17)38-12-11-37-18-6-5-7-19(13-18)39-25(27,28)29/h5-9,13-14H,3-4,10-12,15H2,1-2H3
InChIKeyXWSSTXILXDVUMK-UHFFFAOYSA-N
XLogP4.15
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.95
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The IUPAC name of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90441025) is 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.
What is the SMILES notation for 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The canonical SMILES for 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O.
What is the InChIKey of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The InChIKey is XWSSTXILXDVUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O5/c1-3-4-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)15-17-9-8-16(26)14-30-17)38-12-11-37-18-6-5-7-19(13-18)39-25(27,28)29/h5-9,13-14H,3-4,10-12,15H2,1-2H3.
What are the key properties of 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 567.95 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90441025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).