2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol

C23H33N7O2 — CID 46927644

IUPAC2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NCc2cc(OC)ccc2N)c2ncn(C3CCCCC3)c2n1
InChIInChI=1S/C23H33N7O2/c1-3-16(13-31)27-23-28-21(25-12-15-11-18(32-2)9-10-19(15)24)20-22(29-23)30(14-26-20)17-7-5-4-6-8-17/h9-11,14,16-17,31H,3-8,12-13,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyIKMZRFKFICDCAL-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.72
Rot. Bonds9

About 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol

2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol (PubChem CID 46927644) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol
PubChem CID46927644
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NCc2cc(OC)ccc2N)c2ncn(C3CCCCC3)c2n1
InChIInChI=1S/C23H33N7O2/c1-3-16(13-31)27-23-28-21(25-12-15-11-18(32-2)9-10-19(15)24)20-22(29-23)30(14-26-20)17-7-5-4-6-8-17/h9-11,14,16-17,31H,3-8,12-13,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyIKMZRFKFICDCAL-UHFFFAOYSA-N
XLogP3.72
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol with MolForge

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Related Compounds

3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol
CID 67002024
3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
CID 67003069
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002926
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol
CID 67002925
3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol
CID 90332676
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
(2R)-2-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]butan-1-ol
CID 21039974
9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091730
9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088087
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
CID 10200164

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol (CID 46927644) is 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol is CCC(CO)Nc1nc(NCc2cc(OC)ccc2N)c2ncn(C3CCCCC3)c2n1.
What is the InChIKey of 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol?
The InChIKey is IKMZRFKFICDCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-3-16(13-31)27-23-28-21(25-12-15-11-18(32-2)9-10-19(15)24)20-22(29-23)30(14-26-20)17-7-5-4-6-8-17/h9-11,14,16-17,31H,3-8,12-13,24H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol?
2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol has a molecular weight of 439.56 g/mol, XLogP of 3.72, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 46927644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).