4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide

C25H26FN7O2 — CID 57395293

IUPAC4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCC(C(N)=O)CC4)c3n2)cc1
InChIInChI=1S/C25H26FN7O2/c1-35-18-12-8-16(9-13-18)29-24-28-14-21-23(32-24)33(17-10-6-15(7-11-17)22(27)34)25(31-21)30-20-5-3-2-4-19(20)26/h2-5,8-9,12-15,17H,6-7,10-11H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyNZNGPQXBCNZDCZ-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.68
Rot. Bonds7

About 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 57395293) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID57395293
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCC(C(N)=O)CC4)c3n2)cc1
InChIInChI=1S/C25H26FN7O2/c1-35-18-12-8-16(9-13-18)29-24-28-14-21-23(32-24)33(17-10-6-15(7-11-17)22(27)34)25(31-21)30-20-5-3-2-4-19(20)26/h2-5,8-9,12-15,17H,6-7,10-11H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyNZNGPQXBCNZDCZ-UHFFFAOYSA-N
XLogP4.68
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 57395293) is 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide is COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCC(C(N)=O)CC4)c3n2)cc1.
What is the InChIKey of 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is NZNGPQXBCNZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-35-18-12-8-16(9-13-18)29-24-28-14-21-23(32-24)33(17-10-6-15(7-11-17)22(27)34)25(31-21)30-20-5-3-2-4-19(20)26/h2-5,8-9,12-15,17H,6-7,10-11H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32).
What are the key properties of 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 57395293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).