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

C21H26BrClN6O2 — CID 176909270

IUPAC4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C(C)C)cc(Br)c1Cl
InChIInChI=1S/C21H26BrClN6O2/c1-11(2)29-10-24-18-19(25-13-8-15(22)17(23)16(9-13)31-3)27-21(28-20(18)29)26-12-4-6-14(30)7-5-12/h8-12,14,30H,4-7H2,1-3H3,(H2,25,26,27,28)
InChIKeyPWJPPURQTKFGRS-UHFFFAOYSA-N
MW509.84 g/mol
LogP5.29
Rot. Bonds6

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

4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol (PubChem CID 176909270) has the molecular formula C21H26BrClN6O2 and a molecular weight of 509.84 g/mol. Its IUPAC name is 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
PubChem CID176909270
Molecular FormulaC21H26BrClN6O2
Molecular Weight509.84 g/mol
Exact Mass508.10
IUPAC Name4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C(C)C)cc(Br)c1Cl
InChIInChI=1S/C21H26BrClN6O2/c1-11(2)29-10-24-18-19(25-13-8-15(22)17(23)16(9-13)31-3)27-21(28-20(18)29)26-12-4-6-14(30)7-5-12/h8-12,14,30H,4-7H2,1-3H3,(H2,25,26,27,28)
InChIKeyPWJPPURQTKFGRS-UHFFFAOYSA-N
XLogP5.29
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.84
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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-[[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
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
CID 176909294
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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol (CID 176909270) is 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol is COc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C(C)C)cc(Br)c1Cl.
What is the InChIKey of 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is PWJPPURQTKFGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClN6O2/c1-11(2)29-10-24-18-19(25-13-8-15(22)17(23)16(9-13)31-3)27-21(28-20(18)29)26-12-4-6-14(30)7-5-12/h8-12,14,30H,4-7H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 509.84 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176909270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).