9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine

C23H33N7O3 — CID 25222578

IUPAC9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3cc(N)ccc3OC)c2n1
InChIInChI=1S/C23H33N7O3/c1-3-4-11-33-23-27-21(25-7-8-29-9-12-32-13-10-29)20-22(28-23)30(16-26-20)15-17-14-18(24)5-6-19(17)31-2/h5-6,14,16H,3-4,7-13,15,24H2,1-2H3,(H,25,27,28)
InChIKeyFVXSSHRKRVFSDE-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.39
Rot. Bonds11

About 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine

9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine (PubChem CID 25222578) has the molecular formula C23H33N7O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
PubChem CID25222578
Molecular FormulaC23H33N7O3
Molecular Weight455.56 g/mol
Exact Mass455.26
IUPAC Name9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3cc(N)ccc3OC)c2n1
InChIInChI=1S/C23H33N7O3/c1-3-4-11-33-23-27-21(25-7-8-29-9-12-32-13-10-29)20-22(28-23)30(16-26-20)15-17-14-18(24)5-6-19(17)31-2/h5-6,14,16H,3-4,7-13,15,24H2,1-2H3,(H,25,27,28)
InChIKeyFVXSSHRKRVFSDE-UHFFFAOYSA-N
XLogP2.39
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-[(2-bromo-5-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 25221243
2-butoxy-N-(2-morpholin-4-ylethyl)-9-[(2,3,5,6-tetramethylphenyl)methyl]purin-6-amine
CID 25221240
4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]benzonitrile
CID 68854061
N-[4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]phenyl]acetamide
CID 25221126
[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
CID 23158716
2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080394
4-N-(4-butoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19143093
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541759
3-methyl-4-(3-morpholin-4-ylpropoxy)aniline
CID 171834800
4-N-(2-methoxy-5-methylphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541986
2-butoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806988
4-butoxy-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51159452

Frequently Asked Questions

What is the IUPAC name of 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine?
The IUPAC name of 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine (CID 25222578) is 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine.
What is the SMILES notation for 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine?
The canonical SMILES for 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine is CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3cc(N)ccc3OC)c2n1.
What is the InChIKey of 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine?
The InChIKey is FVXSSHRKRVFSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3/c1-3-4-11-33-23-27-21(25-7-8-29-9-12-32-13-10-29)20-22(28-23)30(16-26-20)15-17-14-18(24)5-6-19(17)31-2/h5-6,14,16H,3-4,7-13,15,24H2,1-2H3,(H,25,27,28).
What are the key properties of 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine?
9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine has a molecular weight of 455.56 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-amino-2-methoxyphenyl)methyl]-2-butoxy-N-(2-morpholin-4-ylethyl)purin-6-amine is sourced from PubChem (CID 25222578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).