N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine

C27H27N7O2S — CID 117082757

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(CCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C27H27N7O2S/c1-35-22-5-2-19(3-6-22)8-10-28-26-24-27(34(18-30-24)21-9-15-37-17-21)32-25(31-26)20-4-7-23(29-16-20)33-11-13-36-14-12-33/h2-7,9,15-18H,8,10-14H2,1H3,(H,28,31,32)
InChIKeyGFCWHGWSZLHAAG-UHFFFAOYSA-N
MW513.63 g/mol
LogP4.44
Rot. Bonds8

About N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine

N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117082757) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117082757
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
SMILESCOc1ccc(CCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C27H27N7O2S/c1-35-22-5-2-19(3-6-22)8-10-28-26-24-27(34(18-30-24)21-9-15-37-17-21)32-25(31-26)20-4-7-23(29-16-20)33-11-13-36-14-12-33/h2-7,9,15-18H,8,10-14H2,1H3,(H,28,31,32)
InChIKeyGFCWHGWSZLHAAG-UHFFFAOYSA-N
XLogP4.44
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine (CID 117082757) is N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine is COc1ccc(CCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is GFCWHGWSZLHAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-35-22-5-2-19(3-6-22)8-10-28-26-24-27(34(18-30-24)21-9-15-37-17-21)32-25(31-26)20-4-7-23(29-16-20)33-11-13-36-14-12-33/h2-7,9,15-18H,8,10-14H2,1H3,(H,28,31,32).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 513.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117082757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).