4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid

C26H25F2N5O3 — CID 161365408

IUPAC4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCC(C(=O)O)CC4)c3n2)cc1
InChIInChI=1S/C26H25F2N5O3/c1-36-19-9-2-15(3-10-19)12-23-29-14-22-24(32-23)33(18-7-4-16(5-8-18)25(34)35)26(31-22)30-21-11-6-17(27)13-20(21)28/h2-3,6,9-11,13-14,16,18H,4-5,7-8,12H2,1H3,(H,30,31)(H,34,35)
InChIKeyVPTBAKMMWPYFKK-UHFFFAOYSA-N
MW493.51 g/mol
LogP5.26
Rot. Bonds7

About 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid

4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid (PubChem CID 161365408) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid
PubChem CID161365408
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCC(C(=O)O)CC4)c3n2)cc1
InChIInChI=1S/C26H25F2N5O3/c1-36-19-9-2-15(3-10-19)12-23-29-14-22-24(32-23)33(18-7-4-16(5-8-18)25(34)35)26(31-22)30-21-11-6-17(27)13-20(21)28/h2-3,6,9-11,13-14,16,18H,4-5,7-8,12H2,1H3,(H,30,31)(H,34,35)
InChIKeyVPTBAKMMWPYFKK-UHFFFAOYSA-N
XLogP5.26
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide
CID 159963973
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone
CID 70966026
[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 147494734
4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121260987
2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
CID 158633382
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
[4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 90243882
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254081
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
CID 148888789

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid (CID 161365408) is 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid is COc1ccc(Cc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCC(C(=O)O)CC4)c3n2)cc1.
What is the InChIKey of 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VPTBAKMMWPYFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-36-19-9-2-15(3-10-19)12-23-29-14-22-24(32-23)33(18-7-4-16(5-8-18)25(34)35)26(31-22)30-21-11-6-17(27)13-20(21)28/h2-3,6,9-11,13-14,16,18H,4-5,7-8,12H2,1H3,(H,30,31)(H,34,35).
What are the key properties of 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid?
4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid has a molecular weight of 493.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161365408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).