7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione

C24H26F3N5O5 — CID 129113313

IUPAC7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(N)cc1)C(OCc1cccc(OC(F)(F)F)c1)N2
InChIInChI=1S/C24H26F3N5O5/c1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(13-15-6-8-17(28)9-7-15)22(29-20)36-14-16-4-2-5-18(12-16)37-24(25,26)27/h2,4-9,12,22,29,33H,3,10-11,13-14,28H2,1H3
InChIKeyILDSDOCIUADYES-UHFFFAOYSA-N
MW521.50 g/mol
LogP2.34
Rot. Bonds9

About 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione

7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione (PubChem CID 129113313) has the molecular formula C24H26F3N5O5 and a molecular weight of 521.50 g/mol. Its IUPAC name is 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione
PubChem CID129113313
Molecular FormulaC24H26F3N5O5
Molecular Weight521.50 g/mol
Exact Mass521.19
IUPAC Name7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(N)cc1)C(OCc1cccc(OC(F)(F)F)c1)N2
InChIInChI=1S/C24H26F3N5O5/c1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(13-15-6-8-17(28)9-7-15)22(29-20)36-14-16-4-2-5-18(12-16)37-24(25,26)27/h2,4-9,12,22,29,33H,3,10-11,13-14,28H2,1H3
InChIKeyILDSDOCIUADYES-UHFFFAOYSA-N
XLogP2.34
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione (CID 129113313) is 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione is Cn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(N)cc1)C(OCc1cccc(OC(F)(F)F)c1)N2.
What is the InChIKey of 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione?
The InChIKey is ILDSDOCIUADYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O5/c1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(13-15-6-8-17(28)9-7-15)22(29-20)36-14-16-4-2-5-18(12-16)37-24(25,26)27/h2,4-9,12,22,29,33H,3,10-11,13-14,28H2,1H3.
What are the key properties of 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione?
7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione has a molecular weight of 521.50 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129113313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).