4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C23H27F2N7O2 — CID 121254300

IUPAC4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3cccc(F)c3F)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H27F2N7O2/c24-16-2-1-3-17(19(16)25)29-23-30-18-12-27-22(28-14-8-10-34-11-9-14)31-21(18)32(23)15-6-4-13(5-7-15)20(26)33/h1-3,12-15H,4-11H2,(H2,26,33)(H,29,30)(H,27,28,31)
InChIKeyIHZDFJLIGDHTFQ-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.66
Rot. Bonds6

About 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254300) has the molecular formula C23H27F2N7O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254300
Molecular FormulaC23H27F2N7O2
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Name4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3cccc(F)c3F)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H27F2N7O2/c24-16-2-1-3-17(19(16)25)29-23-30-18-12-27-22(28-14-8-10-34-11-9-14)31-21(18)32(23)15-6-4-13(5-7-15)20(26)33/h1-3,12-15H,4-11H2,(H2,26,33)(H,29,30)(H,27,28,31)
InChIKeyIHZDFJLIGDHTFQ-UHFFFAOYSA-N
XLogP3.66
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254300) is 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3cccc(F)c3F)nc3cnc(NC4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is IHZDFJLIGDHTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O2/c24-16-2-1-3-17(19(16)25)29-23-30-18-12-27-22(28-14-8-10-34-11-9-14)31-21(18)32(23)15-6-4-13(5-7-15)20(26)33/h1-3,12-15H,4-11H2,(H2,26,33)(H,29,30)(H,27,28,31).
What are the key properties of 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).