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

C22H24ClF2N7O3 — CID 121253923

IUPAC4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(NC4COCC4O)nc32)CC1
InChIInChI=1S/C22H24ClF2N7O3/c23-13-5-11(24)6-14(25)18(13)30-22-29-15-7-27-21(28-16-8-35-9-17(16)33)31-20(15)32(22)12-3-1-10(2-4-12)19(26)34/h5-7,10,12,16-17,33H,1-4,8-9H2,(H2,26,34)(H,29,30)(H,27,28,31)
InChIKeyFBYGJCVGTWFDOT-UHFFFAOYSA-N
MW507.93 g/mol
LogP2.89
Rot. Bonds6

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

4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253923) has the molecular formula C22H24ClF2N7O3 and a molecular weight of 507.93 g/mol. Its IUPAC name is 4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253923
Molecular FormulaC22H24ClF2N7O3
Molecular Weight507.93 g/mol
Exact Mass507.16
IUPAC Name4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(NC4COCC4O)nc32)CC1
InChIInChI=1S/C22H24ClF2N7O3/c23-13-5-11(24)6-14(25)18(13)30-22-29-15-7-27-21(28-16-8-35-9-17(16)33)31-20(15)32(22)12-3-1-10(2-4-12)19(26)34/h5-7,10,12,16-17,33H,1-4,8-9H2,(H2,26,34)(H,29,30)(H,27,28,31)
InChIKeyFBYGJCVGTWFDOT-UHFFFAOYSA-N
XLogP2.89
TPSA140.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121253923) is 4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(NC4COCC4O)nc32)CC1.
What is the InChIKey of 4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is FBYGJCVGTWFDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N7O3/c23-13-5-11(24)6-14(25)18(13)30-22-29-15-7-27-21(28-16-8-35-9-17(16)33)31-20(15)32(22)12-3-1-10(2-4-12)19(26)34/h5-7,10,12,16-17,33H,1-4,8-9H2,(H2,26,34)(H,29,30)(H,27,28,31).
What are the key properties of 4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 507.93 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).