4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C23H26ClF2N7O2 — CID 121252872

IUPAC4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(NC4CCCOC4)nc32)CC1
InChIInChI=1S/C23H26ClF2N7O2/c24-16-8-13(25)9-17(26)19(16)31-23-30-18-10-28-22(29-14-2-1-7-35-11-14)32-21(18)33(23)15-5-3-12(4-6-15)20(27)34/h8-10,12,14-15H,1-7,11H2,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeySWWGUQUYHKBVKW-UHFFFAOYSA-N
MW505.96 g/mol
LogP4.31
Rot. Bonds6

About 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121252872) has the molecular formula C23H26ClF2N7O2 and a molecular weight of 505.96 g/mol. Its IUPAC name is 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121252872
Molecular FormulaC23H26ClF2N7O2
Molecular Weight505.96 g/mol
Exact Mass505.18
IUPAC Name4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(NC4CCCOC4)nc32)CC1
InChIInChI=1S/C23H26ClF2N7O2/c24-16-8-13(25)9-17(26)19(16)31-23-30-18-10-28-22(29-14-2-1-7-35-11-14)32-21(18)33(23)15-5-3-12(4-6-15)20(27)34/h8-10,12,14-15H,1-7,11H2,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeySWWGUQUYHKBVKW-UHFFFAOYSA-N
XLogP4.31
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121252872) is 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(NC4CCCOC4)nc32)CC1.
What is the InChIKey of 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is SWWGUQUYHKBVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N7O2/c24-16-8-13(25)9-17(26)19(16)31-23-30-18-10-28-22(29-14-2-1-7-35-11-14)32-21(18)33(23)15-5-3-12(4-6-15)20(27)34/h8-10,12,14-15H,1-7,11H2,(H2,27,34)(H,30,31)(H,28,29,32).
What are the key properties of 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 505.96 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chloro-4,6-difluoroanilino)-2-(oxan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121252872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).