2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine

C47H43FN14O2 — CID 138617588

IUPAC2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine
SMILESCc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C4COC4)c3n2)c1.Fc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C4COC4)c3n2)c1
InChIInChI=1S/C24H23N7O.C23H20FN7O/c1-15-8-17(10-25-9-15)22-29-23(21-24(30-22)31(14-28-21)18-12-32-13-18)26-7-6-16-11-27-20-5-3-2-4-19(16)20;24-16-7-15(8-25-10-16)21-29-22(20-23(30-21)31(13-28-20)17-11-32-12-17)26-6-5-14-9-27-19-4-2-1-3-18(14)19/h2-5,8-11,14,18,27H,6-7,12-13H2,1H3,(H,26,29,30);1-4,7-10,13,17,27H,5-6,11-12H2,(H,26,29,30)
InChIKeyUPUWLRJBTOGLDH-UHFFFAOYSA-N
MW854.96 g/mol
LogP7.64
Rot. Bonds12

About 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine

2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine (PubChem CID 138617588) has the molecular formula C47H43FN14O2 and a molecular weight of 854.96 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine.

Molecular Properties

Compound Name2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine
PubChem CID138617588
Molecular FormulaC47H43FN14O2
Molecular Weight854.96 g/mol
Exact Mass854.37
IUPAC Name2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine
SMILESCc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C4COC4)c3n2)c1.Fc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C4COC4)c3n2)c1
InChIInChI=1S/C24H23N7O.C23H20FN7O/c1-15-8-17(10-25-9-15)22-29-23(21-24(30-22)31(14-28-21)18-12-32-13-18)26-7-6-16-11-27-20-5-3-2-4-19(16)20;24-16-7-15(8-25-10-16)21-29-22(20-23(30-21)31(13-28-20)17-11-32-12-17)26-6-5-14-9-27-19-4-2-1-3-18(14)19/h2-5,8-11,14,18,27H,6-7,12-13H2,1H3,(H,26,29,30);1-4,7-10,13,17,27H,5-6,11-12H2,(H,26,29,30)
InChIKeyUPUWLRJBTOGLDH-UHFFFAOYSA-N
XLogP7.64
TPSA187.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.96
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine?
The IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine (CID 138617588) is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine.
What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine?
The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine is Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C4COC4)c3n2)c1.Fc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C4COC4)c3n2)c1.
What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine?
The InChIKey is UPUWLRJBTOGLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O.C23H20FN7O/c1-15-8-17(10-25-9-15)22-29-23(21-24(30-22)31(14-28-21)18-12-32-13-18)26-7-6-16-11-27-20-5-3-2-4-19(16)20;24-16-7-15(8-25-10-16)21-29-22(20-23(30-21)31(13-28-20)17-11-32-12-17)26-6-5-14-9-27-19-4-2-1-3-18(14)19/h2-5,8-11,14,18,27H,6-7,12-13H2,1H3,(H,26,29,30);1-4,7-10,13,17,27H,5-6,11-12H2,(H,26,29,30).
What are the key properties of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine?
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine has a molecular weight of 854.96 g/mol, XLogP of 7.64, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxetan-3-yl)purin-6-amine;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-(oxetan-3-yl)purin-6-amine is sourced from PubChem (CID 138617588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).