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

C21H17ClF3N5O6 — CID 130445620

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCn1c(=O)n(O)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C21H17ClF3N5O6/c1-28-17-16(18(31)30(33)20(28)32)29(11-13-6-5-12(22)10-26-13)19(27-17)35-8-7-34-14-3-2-4-15(9-14)36-21(23,24)25/h2-6,9-10,33H,7-8,11H2,1H3
InChIKeyHKLHTBXVOUKVRL-UHFFFAOYSA-N
MW527.84 g/mol
LogP2.59
Rot. Bonds8

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

7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 130445620) has the molecular formula C21H17ClF3N5O6 and a molecular weight of 527.84 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
PubChem CID130445620
Molecular FormulaC21H17ClF3N5O6
Molecular Weight527.84 g/mol
Exact Mass527.08
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCn1c(=O)n(O)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C21H17ClF3N5O6/c1-28-17-16(18(31)30(33)20(28)32)29(11-13-6-5-12(22)10-26-13)19(27-17)35-8-7-34-14-3-2-4-15(9-14)36-21(23,24)25/h2-6,9-10,33H,7-8,11H2,1H3
InChIKeyHKLHTBXVOUKVRL-UHFFFAOYSA-N
XLogP2.59
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.84
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 130445620) is 7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is Cn1c(=O)n(O)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cn1.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The InChIKey is HKLHTBXVOUKVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O6/c1-28-17-16(18(31)30(33)20(28)32)29(11-13-6-5-12(22)10-26-13)19(27-17)35-8-7-34-14-3-2-4-15(9-14)36-21(23,24)25/h2-6,9-10,33H,7-8,11H2,1H3.
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 527.84 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-pyridinyl)methyl]-1-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 130445620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).