4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol

C22H28BrClN6O3 — CID 176909396

IUPAC4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol
SMILESCOCCCn1cnc2c(Nc3cc(Br)c(Cl)c(OC)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C22H28BrClN6O3/c1-32-9-3-8-30-12-25-19-20(26-14-10-16(23)18(24)17(11-14)33-2)28-22(29-21(19)30)27-13-4-6-15(31)7-5-13/h10-13,15,31H,3-9H2,1-2H3,(H2,26,27,28,29)
InChIKeyFNTFKGQGIFWLAM-UHFFFAOYSA-N
MW539.86 g/mol
LogP4.75
Rot. Bonds9

About 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol

4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 176909396) has the molecular formula C22H28BrClN6O3 and a molecular weight of 539.86 g/mol. Its IUPAC name is 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol
PubChem CID176909396
Molecular FormulaC22H28BrClN6O3
Molecular Weight539.86 g/mol
Exact Mass538.11
IUPAC Name4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol
SMILESCOCCCn1cnc2c(Nc3cc(Br)c(Cl)c(OC)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C22H28BrClN6O3/c1-32-9-3-8-30-12-25-19-20(26-14-10-16(23)18(24)17(11-14)33-2)28-22(29-21(19)30)27-13-4-6-15(31)7-5-13/h10-13,15,31H,3-9H2,1-2H3,(H2,26,27,28,29)
InChIKeyFNTFKGQGIFWLAM-UHFFFAOYSA-N
XLogP4.75
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.86
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine
CID 176909219
4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909297
4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909237
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-[[9-(cyclobutylmethyl)-6-(3,5-dimethoxyanilino)purin-2-yl]amino]cyclohexyl]methanol
CID 176909271
4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909352
N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide
CID 23504675
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 23504730
2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080130
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 91474627

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol (CID 176909396) is 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol is COCCCn1cnc2c(Nc3cc(Br)c(Cl)c(OC)c3)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is FNTFKGQGIFWLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrClN6O3/c1-32-9-3-8-30-12-25-19-20(26-14-10-16(23)18(24)17(11-14)33-2)28-22(29-21(19)30)27-13-4-6-15(31)7-5-13/h10-13,15,31H,3-9H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol?
4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 539.86 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176909396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).