9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one

C27H23F4N5O3 — CID 153449455

IUPAC9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
SMILESCOc1ccc(CNc2nc(-c3ccc(C)o3)c3c(n2)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n3C)cc1
InChIInChI=1S/C27H23F4N5O3/c1-15-4-11-21(39-15)22-23-24(34-25(33-22)32-13-16-5-9-19(38-3)10-6-16)36(26(37)35(23)2)14-17-7-8-18(28)12-20(17)27(29,30)31/h4-12H,13-14H2,1-3H3,(H,32,33,34)
InChIKeySVTGOFDPVGHZLN-UHFFFAOYSA-N
MW541.51 g/mol
LogP5.53
Rot. Bonds7

About 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one

9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one (PubChem CID 153449455) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one.

Molecular Properties

Compound Name9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
PubChem CID153449455
Molecular FormulaC27H23F4N5O3
Molecular Weight541.51 g/mol
Exact Mass541.17
IUPAC Name9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
SMILESCOc1ccc(CNc2nc(-c3ccc(C)o3)c3c(n2)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n3C)cc1
InChIInChI=1S/C27H23F4N5O3/c1-15-4-11-21(39-15)22-23-24(34-25(33-22)32-13-16-5-9-19(38-3)10-6-16)36(26(37)35(23)2)14-17-7-8-18(28)12-20(17)27(29,30)31/h4-12H,13-14H2,1-3H3,(H,32,33,34)
InChIKeySVTGOFDPVGHZLN-UHFFFAOYSA-N
XLogP5.53
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-N-benzyl-6-(furan-2-yl)-9H-purine-9-carboxamide
CID 9949541
2-amino-6-(furan-2-yl)-N-[(4-methylphenyl)methyl]purine-9-carboxamide
CID 10269215
2-amino-6-(furan-2-yl)-N-[(3-methylphenyl)methyl]purine-9-carboxamide
CID 10269216
2-amino-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)purine-9-carboxamide
CID 10269418
(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
CID 46199503
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 57396301
9-[(2-Fluorophenyl)methyl]-6-(furan-2-yl)purin-2-amine
CID 9857814
6-Furan-2-yl-9-(3-phenyl-propyl)-9H-purin-2-ylamine
CID 9858219
9-(2,6-Difluoro-benzyl)-6-furan-2-yl-9H-purin-2-ylamine
CID 9967147
2-amino-6-(furan-2-yl)-N-(2-phenylethyl)purine-9-carboxamide
CID 10132473
N-benzyl-6-(furan-2-yl)-2-methoxypurine-9-carboxamide
CID 10132529
6-Furan-2-yl-9-(4-trifluoromethyl-benzyl)-9H-purin-2-ylamine
CID 10269806

Frequently Asked Questions

What is the IUPAC name of 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
The IUPAC name of 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one (CID 153449455) is 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one.
What is the SMILES notation for 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
The canonical SMILES for 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one is COc1ccc(CNc2nc(-c3ccc(C)o3)c3c(n2)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n3C)cc1.
What is the InChIKey of 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
The InChIKey is SVTGOFDPVGHZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3/c1-15-4-11-21(39-15)22-23-24(34-25(33-22)32-13-16-5-9-19(38-3)10-6-16)36(26(37)35(23)2)14-17-7-8-18(28)12-20(17)27(29,30)31/h4-12H,13-14H2,1-3H3,(H,32,33,34).
What are the key properties of 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one has a molecular weight of 541.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one is sourced from PubChem (CID 153449455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).