6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine

C28H29N7O2S — CID 117087145

IUPAC6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C28H29N7O2S/c1-36-24-8-2-20(3-9-24)10-12-29-26-25-27(35(19-30-25)23-11-17-38-18-23)33-28(32-26)31-21-4-6-22(7-5-21)34-13-15-37-16-14-34/h2-9,11,17-19H,10,12-16H2,1H3,(H2,29,31,32,33)
InChIKeyXAEXWJDDTCDVHU-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.12
Rot. Bonds9

About 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine

6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117087145) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117087145
Molecular FormulaC28H29N7O2S
Molecular Weight527.65 g/mol
Exact Mass527.21
IUPAC Name6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C28H29N7O2S/c1-36-24-8-2-20(3-9-24)10-12-29-26-25-27(35(19-30-25)23-11-17-38-18-23)33-28(32-26)31-21-4-6-22(7-5-21)34-13-15-37-16-14-34/h2-9,11,17-19H,10,12-16H2,1H3,(H2,29,31,32,33)
InChIKeyXAEXWJDDTCDVHU-UHFFFAOYSA-N
XLogP5.12
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117092176
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080874
9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091730
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117084059

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine (CID 117087145) is 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine is COc1ccc(CCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is XAEXWJDDTCDVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-36-24-8-2-20(3-9-24)10-12-29-26-25-27(35(19-30-25)23-11-17-38-18-23)33-28(32-26)31-21-4-6-22(7-5-21)34-13-15-37-16-14-34/h2-9,11,17-19H,10,12-16H2,1H3,(H2,29,31,32,33).
What are the key properties of 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine?
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 527.65 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117087145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).