7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one

C26H29ClF3N5O5 — CID 139452309

IUPAC7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one
SMILESCN(C)CCN1C(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N(C)C1O
InChIInChI=1S/C26H29ClF3N5O5/c1-32(2)11-12-34-23(36)21-22(33(3)25(34)37)31-24(35(21)16-17-7-9-18(27)10-8-17)39-14-13-38-19-5-4-6-20(15-19)40-26(28,29)30/h4-10,15,25,37H,11-14,16H2,1-3H3
InChIKeyGNXQZWMQTPNZMJ-UHFFFAOYSA-N
MW584.00 g/mol
LogP3.67
Rot. Bonds11

About 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one

7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one (PubChem CID 139452309) has the molecular formula C26H29ClF3N5O5 and a molecular weight of 584.00 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one
PubChem CID139452309
Molecular FormulaC26H29ClF3N5O5
Molecular Weight584.00 g/mol
Exact Mass583.18
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one
SMILESCN(C)CCN1C(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N(C)C1O
InChIInChI=1S/C26H29ClF3N5O5/c1-32(2)11-12-34-23(36)21-22(33(3)25(34)37)31-24(35(21)16-17-7-9-18(27)10-8-17)39-14-13-38-19-5-4-6-20(15-19)40-26(28,29)30/h4-10,15,25,37H,11-14,16H2,1-3H3
InChIKeyGNXQZWMQTPNZMJ-UHFFFAOYSA-N
XLogP3.67
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.00
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one (CID 139452309) is 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one is CN(C)CCN1C(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N(C)C1O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one?
The InChIKey is GNXQZWMQTPNZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O5/c1-32(2)11-12-34-23(36)21-22(33(3)25(34)37)31-24(35(21)16-17-7-9-18(27)10-8-17)39-14-13-38-19-5-4-6-20(15-19)40-26(28,29)30/h4-10,15,25,37H,11-14,16H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one?
7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one has a molecular weight of 584.00 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-2-hydroxy-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-2H-purin-6-one is sourced from PubChem (CID 139452309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).