2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine

C21H24F2N6O — CID 70320390

IUPAC2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine
SMILESFc1ccc(Nc2nc3cnc(NC4CCCCC4)nc3n2[C@H]2CCOC2)c(F)c1
InChIInChI=1S/C21H24F2N6O/c22-13-6-7-17(16(23)10-13)26-21-27-18-11-24-20(25-14-4-2-1-3-5-14)28-19(18)29(21)15-8-9-30-12-15/h6-7,10-11,14-15H,1-5,8-9,12H2,(H,26,27)(H,24,25,28)/t15-/m0/s1
InChIKeyUKIVFNSBBXNFQI-HNNXBMFYSA-N
MW414.46 g/mol
LogP4.55
Rot. Bonds5

About 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine

2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine (PubChem CID 70320390) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine.

Molecular Properties

Compound Name2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine
PubChem CID70320390
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine
SMILESFc1ccc(Nc2nc3cnc(NC4CCCCC4)nc3n2[C@H]2CCOC2)c(F)c1
InChIInChI=1S/C21H24F2N6O/c22-13-6-7-17(16(23)10-13)26-21-27-18-11-24-20(25-14-4-2-1-3-5-14)28-19(18)29(21)15-8-9-30-12-15/h6-7,10-11,14-15H,1-5,8-9,12H2,(H,26,27)(H,24,25,28)/t15-/m0/s1
InChIKeyUKIVFNSBBXNFQI-HNNXBMFYSA-N
XLogP4.55
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine?
The IUPAC name of 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine (CID 70320390) is 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine.
What is the SMILES notation for 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine?
The canonical SMILES for 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine is Fc1ccc(Nc2nc3cnc(NC4CCCCC4)nc3n2[C@H]2CCOC2)c(F)c1.
What is the InChIKey of 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine?
The InChIKey is UKIVFNSBBXNFQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c22-13-6-7-17(16(23)10-13)26-21-27-18-11-24-20(25-14-4-2-1-3-5-14)28-19(18)29(21)15-8-9-30-12-15/h6-7,10-11,14-15H,1-5,8-9,12H2,(H,26,27)(H,24,25,28)/t15-/m0/s1.
What are the key properties of 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine?
2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine has a molecular weight of 414.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine is sourced from PubChem (CID 70320390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).