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

C26H30F3N5O5 — CID 146200353

IUPAC7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one
SMILESCN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2C(=O)N(CCCO)C(O)N3C)cc1
InChIInChI=1S/C26H30F3N5O5/c1-31(2)15-17-8-10-18(11-9-17)16-34-21-22(32(3)25(37)33(23(21)36)12-5-13-35)30-24(34)38-19-6-4-7-20(14-19)39-26(27,28)29/h4,6-11,14,25,35,37H,5,12-13,15-16H2,1-3H3
InChIKeyDDDCNDAGFJOIMN-UHFFFAOYSA-N
MW549.55 g/mol
LogP3.23
Rot. Bonds10

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

7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one (PubChem CID 146200353) has the molecular formula C26H30F3N5O5 and a molecular weight of 549.55 g/mol. Its IUPAC name is 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one.

Molecular Properties

Compound Name7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one
PubChem CID146200353
Molecular FormulaC26H30F3N5O5
Molecular Weight549.55 g/mol
Exact Mass549.22
IUPAC Name7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one
SMILESCN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2C(=O)N(CCCO)C(O)N3C)cc1
InChIInChI=1S/C26H30F3N5O5/c1-31(2)15-17-8-10-18(11-9-17)16-34-21-22(32(3)25(37)33(23(21)36)12-5-13-35)30-24(34)38-19-6-4-7-20(14-19)39-26(27,28)29/h4,6-11,14,25,35,37H,5,12-13,15-16H2,1-3H3
InChIKeyDDDCNDAGFJOIMN-UHFFFAOYSA-N
XLogP3.23
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
The IUPAC name of 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one (CID 146200353) is 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one.
What is the SMILES notation for 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
The canonical SMILES for 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one is CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2C(=O)N(CCCO)C(O)N3C)cc1.
What is the InChIKey of 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
The InChIKey is DDDCNDAGFJOIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O5/c1-31(2)15-17-8-10-18(11-9-17)16-34-21-22(32(3)25(37)33(23(21)36)12-5-13-35)30-24(34)38-19-6-4-7-20(14-19)39-26(27,28)29/h4,6-11,14,25,35,37H,5,12-13,15-16H2,1-3H3.
What are the key properties of 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one has a molecular weight of 549.55 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one is sourced from PubChem (CID 146200353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).