4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol

C21H24F2N6O2 — CID 176909322

IUPAC4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C2CC2)cc(F)c1F
InChIInChI=1S/C21H24F2N6O2/c1-31-16-9-12(8-15(22)17(16)23)25-19-18-20(29(10-24-18)13-4-5-13)28-21(27-19)26-11-2-6-14(30)7-3-11/h8-11,13-14,30H,2-7H2,1H3,(H2,25,26,27,28)
InChIKeyAXYXYLUSAIQPCO-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.91
Rot. Bonds6

About 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol

4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 176909322) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
PubChem CID176909322
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C2CC2)cc(F)c1F
InChIInChI=1S/C21H24F2N6O2/c1-31-16-9-12(8-15(22)17(16)23)25-19-18-20(29(10-24-18)13-4-5-13)28-21(27-19)26-11-2-6-14(30)7-3-11/h8-11,13-14,30H,2-7H2,1H3,(H2,25,26,27,28)
InChIKeyAXYXYLUSAIQPCO-UHFFFAOYSA-N
XLogP3.91
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 176909254
4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909237
4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909297
4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909270
4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol
CID 176909396
4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909352
[4-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol
CID 176909271
9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088087
acetonitrile;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-phenylpurine-2,6-diamine
CID 69349660
4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117089373
4-[[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 117081628
9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117082482

Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol (CID 176909322) is 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol is COc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C2CC2)cc(F)c1F.
What is the InChIKey of 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is AXYXYLUSAIQPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-31-16-9-12(8-15(22)17(16)23)25-19-18-20(29(10-24-18)13-4-5-13)28-21(27-19)26-11-2-6-14(30)7-3-11/h8-11,13-14,30H,2-7H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol?
4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 430.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176909322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).