1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione

C26H21F3N4O4 — CID 154715645

IUPAC1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3nc4ccc(C(F)(F)F)cn4c3n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C26H21F3N4O4/c1-36-19-8-3-16(4-9-19)13-32-23-22(30-21-12-7-18(15-31(21)23)26(27,28)29)24(34)33(25(32)35)14-17-5-10-20(37-2)11-6-17/h3-12,15H,13-14H2,1-2H3
InChIKeyXILNOMTWUISOGM-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.94
Rot. Bonds6

About 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione

1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione (PubChem CID 154715645) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione
PubChem CID154715645
Molecular FormulaC26H21F3N4O4
Molecular Weight510.47 g/mol
Exact Mass510.15
IUPAC Name1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3nc4ccc(C(F)(F)F)cn4c3n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C26H21F3N4O4/c1-36-19-8-3-16(4-9-19)13-32-23-22(30-21-12-7-18(15-31(21)23)26(27,28)29)24(34)33(25(32)35)14-17-5-10-20(37-2)11-6-17/h3-12,15H,13-14H2,1-2H3
InChIKeyXILNOMTWUISOGM-UHFFFAOYSA-N
XLogP3.94
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione with MolForge

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Related Compounds

Telacebec
CID 68234908
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
Dgat1-IN-1
CID 71696573
7-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68234668
7-chloro-2-ethyl-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68234745
6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68235029
N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
hTrkA-IN-2
CID 146672948
3-(Cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 24878975
8-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 76325371
3-(Cyclopropylmethyl)-8-methoxy-1-[(3-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137635053
1-Benzyl-3-(cyclopropylmethyl)-8-methoxypurino[7,8-a]pyridine-2,4-dione
CID 137639736

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione?
The IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione (CID 154715645) is 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione.
What is the SMILES notation for 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione?
The canonical SMILES for 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione is COc1ccc(Cn2c(=O)c3nc4ccc(C(F)(F)F)cn4c3n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione?
The InChIKey is XILNOMTWUISOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c1-36-19-8-3-16(4-9-19)13-32-23-22(30-21-12-7-18(15-31(21)23)26(27,28)29)24(34)33(25(32)35)14-17-5-10-20(37-2)11-6-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione?
1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione has a molecular weight of 510.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione is sourced from PubChem (CID 154715645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).