methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate

C25H34N6O5 — CID 25222686

IUPACmethyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccc(C(=O)OC)cc3OC)c2n1
InChIInChI=1S/C25H34N6O5/c1-4-5-12-36-25-28-22(26-8-9-30-10-13-35-14-11-30)21-23(29-25)31(17-27-21)16-19-7-6-18(24(32)34-3)15-20(19)33-2/h6-7,15,17H,4-5,8-14,16H2,1-3H3,(H,26,28,29)
InChIKeyFYSYRNFCIAMRJC-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.59
Rot. Bonds12

About methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate

methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate (PubChem CID 25222686) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate
PubChem CID25222686
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Namemethyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccc(C(=O)OC)cc3OC)c2n1
InChIInChI=1S/C25H34N6O5/c1-4-5-12-36-25-28-22(26-8-9-30-10-13-35-14-11-30)21-23(29-25)31(17-27-21)16-19-7-6-18(24(32)34-3)15-20(19)33-2/h6-7,15,17H,4-5,8-14,16H2,1-3H3,(H,26,28,29)
InChIKeyFYSYRNFCIAMRJC-UHFFFAOYSA-N
XLogP2.59
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]-3-methoxy-benzamide
CID 467916
2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609846
4-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)benzaldehyde
CID 15604546
ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
CID 11995661
Ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-((2-fluoro-
CID 139346255
4-[[(2S,6R)-2-(hydroxymethyl)-6-[6-(2-methylpropylamino)purin-9-yl]morpholin-4-yl]methyl]benzoic acid
CID 49795668
N-(2,5-dimethoxybenzyl)-N-(6,7,8,9-tetrahydropyrido[1,2-e]purin-4-yl)amine
CID 16021703
Methyl 4-[[[2-(6-phenylmethoxypurin-9-yl)acetyl]amino]methyl]benzoate
CID 44246643
4-methyl-6-[(E)-5-(6-piperidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one
CID 71816334
methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate
CID 122194297
2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide
CID 155535647
3-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide
CID 155537972

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate (CID 25222686) is methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate is CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccc(C(=O)OC)cc3OC)c2n1.
What is the InChIKey of methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate?
The InChIKey is FYSYRNFCIAMRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-4-5-12-36-25-28-22(26-8-9-30-10-13-35-14-11-30)21-23(29-25)31(17-27-21)16-19-7-6-18(24(32)34-3)15-20(19)33-2/h6-7,15,17H,4-5,8-14,16H2,1-3H3,(H,26,28,29).
What are the key properties of methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate?
methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate has a molecular weight of 498.58 g/mol, XLogP of 2.59, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butoxy-6-(2-morpholin-4-ylethylamino)purin-9-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 25222686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).