4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol

C22H29BrN6O3 — CID 176909297

IUPAC4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C(C)C)cc(OC)c1Br
InChIInChI=1S/C22H29BrN6O3/c1-12(2)29-11-24-19-20(25-14-9-16(31-3)18(23)17(10-14)32-4)27-22(28-21(19)29)26-13-5-7-15(30)8-6-13/h9-13,15,30H,5-8H2,1-4H3,(H2,25,26,27,28)
InChIKeyVDJHVHMMSHITIO-UHFFFAOYSA-N
MW505.42 g/mol
LogP4.65
Rot. Bonds7

About 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol

4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol (PubChem CID 176909297) has the molecular formula C22H29BrN6O3 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
PubChem CID176909297
Molecular FormulaC22H29BrN6O3
Molecular Weight505.42 g/mol
Exact Mass504.15
IUPAC Name4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C(C)C)cc(OC)c1Br
InChIInChI=1S/C22H29BrN6O3/c1-12(2)29-11-24-19-20(25-14-9-16(31-3)18(23)17(10-14)32-4)27-22(28-21(19)29)26-13-5-7-15(30)8-6-13/h9-13,15,30H,5-8H2,1-4H3,(H2,25,26,27,28)
InChIKeyVDJHVHMMSHITIO-UHFFFAOYSA-N
XLogP4.65
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909270
4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909352
4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909237
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
4-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 176909322
4-[[9-cyclopropyl-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 176909254
4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol
CID 176909396
N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide
CID 117080857
2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117081196
6-N-cyclopropyl-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117080255
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
CID 176909294

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol (CID 176909297) is 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol is COc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C(C)C)cc(OC)c1Br.
What is the InChIKey of 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is VDJHVHMMSHITIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6O3/c1-12(2)29-11-24-19-20(25-14-9-16(31-3)18(23)17(10-14)32-4)27-22(28-21(19)29)26-13-5-7-15(30)8-6-13/h9-13,15,30H,5-8H2,1-4H3,(H2,25,26,27,28).
What are the key properties of 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 505.42 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176909297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).