6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine

C22H19N7OS — CID 117093044

IUPAC6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(OCCNc2nc(Nc3ccccn3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C22H19N7OS/c1-2-6-17(7-3-1)30-12-11-24-20-19-21(29(15-25-19)16-9-13-31-14-16)28-22(27-20)26-18-8-4-5-10-23-18/h1-10,13-15H,11-12H2,(H2,23,24,26,27,28)
InChIKeyUCHRJAYJMAEUDI-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.51
Rot. Bonds8

About 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine

6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117093044) has the molecular formula C22H19N7OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117093044
Molecular FormulaC22H19N7OS
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(OCCNc2nc(Nc3ccccn3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C22H19N7OS/c1-2-6-17(7-3-1)30-12-11-24-20-19-21(29(15-25-19)16-9-13-31-14-16)28-22(27-20)26-18-8-4-5-10-23-18/h1-10,13-15H,11-12H2,(H2,23,24,26,27,28)
InChIKeyUCHRJAYJMAEUDI-UHFFFAOYSA-N
XLogP4.51
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117085459
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093832
N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117084685
9-phenyl-6-N-propyl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080414
1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081849
6-N-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine
CID 117079496
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine (CID 117093044) is 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine is c1ccc(OCCNc2nc(Nc3ccccn3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is UCHRJAYJMAEUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS/c1-2-6-17(7-3-1)30-12-11-24-20-19-21(29(15-25-19)16-9-13-31-14-16)28-22(27-20)26-18-8-4-5-10-23-18/h1-10,13-15H,11-12H2,(H2,23,24,26,27,28).
What are the key properties of 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine?
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 429.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117093044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).