2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine

C25H19F3N6O2 — CID 168843620

IUPAC2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(-c4ccc(OC)cc4)c3n2)cc1
InChIInChI=1S/C25H19F3N6O2/c1-35-17-7-3-15(4-8-17)30-24-29-13-21-23(33-24)34(16-5-9-18(36-2)10-6-16)25(31-21)32-22-19(27)11-14(26)12-20(22)28/h3-13H,1-2H3,(H,31,32)(H,29,30,33)
InChIKeyWQKQWOKCQCMCKU-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.74
Rot. Bonds7

About 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine

2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine (PubChem CID 168843620) has the molecular formula C25H19F3N6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine.

Molecular Properties

Compound Name2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
PubChem CID168843620
Molecular FormulaC25H19F3N6O2
Molecular Weight492.46 g/mol
Exact Mass492.15
IUPAC Name2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(-c4ccc(OC)cc4)c3n2)cc1
InChIInChI=1S/C25H19F3N6O2/c1-35-17-7-3-15(4-8-17)30-24-29-13-21-23(33-24)34(16-5-9-18(36-2)10-6-16)25(31-21)32-22-19(27)11-14(26)12-20(22)28/h3-13H,1-2H3,(H,31,32)(H,29,30,33)
InChIKeyWQKQWOKCQCMCKU-UHFFFAOYSA-N
XLogP5.74
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine with MolForge

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Related Compounds

8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
CID 72712977
N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713172
ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168982679
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
1-(4-methoxyphenyl)-N-(4-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 24957876
N-(4-fluorophenyl)-8-(2-methoxy-4-pyridinyl)-9-methylpurin-2-amine
CID 174584208
9-[(2,4-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)-8-pyridin-4-ylpurin-2-amine
CID 58441997
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155680259
N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112961478
8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine
CID 58973765
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919

Frequently Asked Questions

What is the IUPAC name of 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine?
The IUPAC name of 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine (CID 168843620) is 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine.
What is the SMILES notation for 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine?
The canonical SMILES for 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine is COc1ccc(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(-c4ccc(OC)cc4)c3n2)cc1.
What is the InChIKey of 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine?
The InChIKey is WQKQWOKCQCMCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2/c1-35-17-7-3-15(4-8-17)30-24-29-13-21-23(33-24)34(16-5-9-18(36-2)10-6-16)25(31-21)32-22-19(27)11-14(26)12-20(22)28/h3-13H,1-2H3,(H,31,32)(H,29,30,33).
What are the key properties of 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine?
2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine has a molecular weight of 492.46 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine is sourced from PubChem (CID 168843620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).