N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine

C23H19N5OS — CID 117081538

IUPACN-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(OCCNc2nc(-c3ccccc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C23H19N5OS/c1-3-7-17(8-4-1)21-26-22(24-12-13-29-19-9-5-2-6-10-19)20-23(27-21)28(16-25-20)18-11-14-30-15-18/h1-11,14-16H,12-13H2,(H,24,26,27)
InChIKeyWQFZEEUIHWEYIY-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.03
Rot. Bonds7

About N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine

N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine (PubChem CID 117081538) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
PubChem CID117081538
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC NameN-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(OCCNc2nc(-c3ccccc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C23H19N5OS/c1-3-7-17(8-4-1)21-26-22(24-12-13-29-19-9-5-2-6-10-19)20-23(27-21)28(16-25-20)18-11-14-30-15-18/h1-11,14-16H,12-13H2,(H,24,26,27)
InChIKeyWQFZEEUIHWEYIY-UHFFFAOYSA-N
XLogP5.03
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-Ethyl-1-[3-[4-(piperidin-4-ylmethoxy)phenyl]propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 132138947
4-Methyl-5-[1-[3-(4-piperidin-4-yloxyphenyl)propyl]-4-propylimidazol-2-yl]thieno[3,2-b]pyrrole
CID 132139001
5-[4-Ethyl-1-[3-(4-piperidin-4-yloxyphenyl)propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 132139066
4-Methyl-5-[1-[3-[4-(piperidin-4-ylmethoxy)phenyl]propyl]-4-propylimidazol-2-yl]thieno[3,2-b]pyrrole
CID 132143754
N-(2-aminoethyl)-4-(2-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093435
N-(2-aminoethyl)-4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093436
N-(2-aminoethyl)-4-(4-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093437
N-[3-[2-(1H-imidazol-1-yl)ethoxy]phenyl]-4-(2-thienyl)-2-pyrimidinamine
CID 9820417
2-(phenoxymethyl)-6-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 23025793
1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 69270579
N-[(4-methoxyphenyl)methyl]-6-methyl-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
CID 858049
N-(3-iodo-4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride
CID 44523381

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine (CID 117081538) is N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine is c1ccc(OCCNc2nc(-c3ccccc3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine?
The InChIKey is WQFZEEUIHWEYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-3-7-17(8-4-1)21-26-22(24-12-13-29-19-9-5-2-6-10-19)20-23(27-21)28(16-25-20)18-11-14-30-15-18/h1-11,14-16H,12-13H2,(H,24,26,27).
What are the key properties of N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine?
N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine has a molecular weight of 413.51 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117081538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).