2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane

C27H34N6O4 — CID 142885870

IUPAC2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane
SMILESCC.COc1ccc(COc2nc(N3CCOCC3)c3[nH]c(Nc4ccc(C)cc4)nc3n2)cc1OC
InChIInChI=1S/C25H28N6O4.C2H6/c1-16-4-7-18(8-5-16)26-24-27-21-22(28-24)29-25(30-23(21)31-10-12-34-13-11-31)35-15-17-6-9-19(32-2)20(14-17)33-3;1-2/h4-9,14H,10-13,15H2,1-3H3,(H2,26,27,28,29,30);1-2H3
InChIKeyVFTLTCCTHSETDP-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.86
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane

2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane (PubChem CID 142885870) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane
PubChem CID142885870
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane
SMILESCC.COc1ccc(COc2nc(N3CCOCC3)c3[nH]c(Nc4ccc(C)cc4)nc3n2)cc1OC
InChIInChI=1S/C25H28N6O4.C2H6/c1-16-4-7-18(8-5-16)26-24-27-21-22(28-24)29-25(30-23(21)31-10-12-34-13-11-31)35-15-17-6-9-19(32-2)20(14-17)33-3;1-2/h4-9,14H,10-13,15H2,1-3H3,(H2,26,27,28,29,30);1-2H3
InChIKeyVFTLTCCTHSETDP-UHFFFAOYSA-N
XLogP4.86
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(4-methyl-1-piperazinyl)-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 1477780
4-[8-(4-phenylmethoxyphenyl)-7H-purin-6-yl]morpholine
CID 165390824
1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 70683509
9-cyclopentyl-2-N-[(4-methoxyphenyl)methyl]-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
CID 145977590
4-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-9H-purin-6-yl)morpholine
CID 25070227
[(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate
CID 46944183
[(2S,6R)-6-[6-(4-phenylpiperazino)purin-9-yl]-4-(3,4,5-trimethoxybenzyl)morpholin-2-yl]methanol
CID 49790114
[(2S,6R)-4-(2-phenylethyl)-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methanol
CID 49790120
[(2S,6R)-6-(6-anilinopurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol
CID 49792834
2-(3,4-dimethoxyphenyl)-6-[6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 90682038
2-[4-[2-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 90682039
9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine
CID 127051364

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane (CID 142885870) is 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane is CC.COc1ccc(COc2nc(N3CCOCC3)c3[nH]c(Nc4ccc(C)cc4)nc3n2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane?
The InChIKey is VFTLTCCTHSETDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4.C2H6/c1-16-4-7-18(8-5-16)26-24-27-21-22(28-24)29-25(30-23(21)31-10-12-34-13-11-31)35-15-17-6-9-19(32-2)20(14-17)33-3;1-2/h4-9,14H,10-13,15H2,1-3H3,(H2,26,27,28,29,30);1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane?
2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane has a molecular weight of 506.61 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methoxy]-N-(4-methylphenyl)-6-morpholin-4-yl-7H-purin-8-amine;ethane is sourced from PubChem (CID 142885870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).