2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine

C26H38N6O2 — CID 25221240

IUPAC2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(C)c(C)cc(C)c3C)c2n1
InChIInChI=1S/C26H38N6O2/c1-6-7-12-34-26-29-24(27-8-9-31-10-13-33-14-11-31)23-25(30-26)32(17-28-23)16-22-20(4)18(2)15-19(3)21(22)5/h15,17H,6-14,16H2,1-5H3,(H,27,29,30)
InChIKeyVOAVSHMAEFGHIE-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.03
Rot. Bonds10

About 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine

2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine (PubChem CID 25221240) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine
PubChem CID25221240
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(C)c(C)cc(C)c3C)c2n1
InChIInChI=1S/C26H38N6O2/c1-6-7-12-34-26-29-24(27-8-9-31-10-13-33-14-11-31)23-25(30-26)32(17-28-23)16-22-20(4)18(2)15-19(3)21(22)5/h15,17H,6-14,16H2,1-5H3,(H,27,29,30)
InChIKeyVOAVSHMAEFGHIE-UHFFFAOYSA-N
XLogP4.03
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile
CID 68854061
9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 25221243
9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 25222578
N-[4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]phenyl]acetamide
CID 25221126
ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine
CID 157487175
2-butoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806988
2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080394
3-hexoxy-N-(2-morpholin-4-ylethyl)quinoxalin-2-amine
CID 134108728
4-chloro-N-(2-morpholin-4-ylethyl)-6-propoxy-1,3,5-triazin-2-amine
CID 62870405
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117091753
5-methyl-4-N-(3-morpholin-4-ylpropyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773073
4-N-(4-butoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19143093

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine?
The IUPAC name of 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine (CID 25221240) is 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine.
What is the SMILES notation for 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine?
The canonical SMILES for 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine is CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(C)c(C)cc(C)c3C)c2n1.
What is the InChIKey of 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine?
The InChIKey is VOAVSHMAEFGHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-6-7-12-34-26-29-24(27-8-9-31-10-13-33-14-11-31)23-25(30-26)32(17-28-23)16-22-20(4)18(2)15-19(3)21(22)5/h15,17H,6-14,16H2,1-5H3,(H,27,29,30).
What are the key properties of 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine?
2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine has a molecular weight of 466.63 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine is sourced from PubChem (CID 25221240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).