4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol

C21H25BrN6O2 — CID 176909237

IUPAC4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C2CC2)ccc1Br
InChIInChI=1S/C21H25BrN6O2/c1-30-17-10-13(4-9-16(17)22)24-19-18-20(28(11-23-18)14-5-6-14)27-21(26-19)25-12-2-7-15(29)8-3-12/h4,9-12,14-15,29H,2-3,5-8H2,1H3,(H2,24,25,26,27)
InChIKeyAVVWPODSODIBJZ-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.39
Rot. Bonds6

About 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol

4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol (PubChem CID 176909237) has the molecular formula C21H25BrN6O2 and a molecular weight of 473.38 g/mol. Its IUPAC name is 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol
PubChem CID176909237
Molecular FormulaC21H25BrN6O2
Molecular Weight473.38 g/mol
Exact Mass472.12
IUPAC Name4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C2CC2)ccc1Br
InChIInChI=1S/C21H25BrN6O2/c1-30-17-10-13(4-9-16(17)22)24-19-18-20(28(11-23-18)14-5-6-14)27-21(26-19)25-12-2-7-15(29)8-3-12/h4,9-12,14-15,29H,2-3,5-8H2,1H3,(H2,24,25,26,27)
InChIKeyAVVWPODSODIBJZ-UHFFFAOYSA-N
XLogP4.39
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-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-[[9-cyclopropyl-6-(3,4-difluoro-5-methoxyanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 176909322
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
acetonitrile;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-phenylpurine-2,6-diamine
CID 69349660
4-[[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 117081628
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 23504730
6-N-cyclopropyl-2-N-[4-(2-methoxyphenyl)quinolin-6-yl]-9-(oxan-2-yl)purine-2,6-diamine
CID 121464172
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide
CID 23504668

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol (CID 176909237) is 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol is COc1cc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3C2CC2)ccc1Br.
What is the InChIKey of 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is AVVWPODSODIBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O2/c1-30-17-10-13(4-9-16(17)22)24-19-18-20(28(11-23-18)14-5-6-14)27-21(26-19)25-12-2-7-15(29)8-3-12/h4,9-12,14-15,29H,2-3,5-8H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol?
4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 473.38 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-bromo-3-methoxyanilino)-9-cyclopropylpurin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176909237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).