2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C17H25N5S — CID 50968883

IUPAC2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CCN)nc(NC3CN4CCC3CC4)c2c1C
InChIInChI=1S/C17H25N5S/c1-10-11(2)23-17-15(10)16(20-14(21-17)3-6-18)19-13-9-22-7-4-12(13)5-8-22/h12-13H,3-9,18H2,1-2H3,(H,19,20,21)
InChIKeyQIZGNKPCGGXERK-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.32
Rot. Bonds4

About 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 50968883) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID50968883
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CCN)nc(NC3CN4CCC3CC4)c2c1C
InChIInChI=1S/C17H25N5S/c1-10-11(2)23-17-15(10)16(20-14(21-17)3-6-18)19-13-9-22-7-4-12(13)5-8-22/h12-13H,3-9,18H2,1-2H3,(H,19,20,21)
InChIKeyQIZGNKPCGGXERK-UHFFFAOYSA-N
XLogP2.32
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 50968883) is 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CCN)nc(NC3CN4CCC3CC4)c2c1C.
What is the InChIKey of 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is QIZGNKPCGGXERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-10-11(2)23-17-15(10)16(20-14(21-17)3-6-18)19-13-9-22-7-4-12(13)5-8-22/h12-13H,3-9,18H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 331.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 50968883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).