8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide

C22H23F3N8O — CID 139332806

IUPAC8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide
SMILESO=C(NCc1cc(F)cc(C2=CN(CC(F)F)NN2)c1)c1ncnc2nc(C3CCCC3)[nH]c12
InChIInChI=1S/C22H23F3N8O/c23-15-6-12(5-14(7-15)16-9-33(32-31-16)10-17(24)25)8-26-22(34)19-18-21(28-11-27-19)30-20(29-18)13-3-1-2-4-13/h5-7,9,11,13,17,31-32H,1-4,8,10H2,(H,26,34)(H,27,28,29,30)
InChIKeyRNTZFTSBSVICBS-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.97
Rot. Bonds7

About 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide

8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide (PubChem CID 139332806) has the molecular formula C22H23F3N8O and a molecular weight of 472.48 g/mol. Its IUPAC name is 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide
PubChem CID139332806
Molecular FormulaC22H23F3N8O
Molecular Weight472.48 g/mol
Exact Mass472.19
IUPAC Name8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide
SMILESO=C(NCc1cc(F)cc(C2=CN(CC(F)F)NN2)c1)c1ncnc2nc(C3CCCC3)[nH]c12
InChIInChI=1S/C22H23F3N8O/c23-15-6-12(5-14(7-15)16-9-33(32-31-16)10-17(24)25)8-26-22(34)19-18-21(28-11-27-19)30-20(29-18)13-3-1-2-4-13/h5-7,9,11,13,17,31-32H,1-4,8,10H2,(H,26,34)(H,27,28,29,30)
InChIKeyRNTZFTSBSVICBS-UHFFFAOYSA-N
XLogP2.97
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide (CID 139332806) is 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide is O=C(NCc1cc(F)cc(C2=CN(CC(F)F)NN2)c1)c1ncnc2nc(C3CCCC3)[nH]c12.
What is the InChIKey of 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide?
The InChIKey is RNTZFTSBSVICBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O/c23-15-6-12(5-14(7-15)16-9-33(32-31-16)10-17(24)25)8-26-22(34)19-18-21(28-11-27-19)30-20(29-18)13-3-1-2-4-13/h5-7,9,11,13,17,31-32H,1-4,8,10H2,(H,26,34)(H,27,28,29,30).
What are the key properties of 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide?
8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide has a molecular weight of 472.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[[3-[3-(2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 139332806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).