(2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C20H22N4S — CID 90939758

IUPAC(2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@H](Nc2ncc(-c3csc4ccccc34)cn2)C2CCN1CC2
InChIInChI=1S/C20H22N4S/c1-13-19(14-6-8-24(13)9-7-14)23-20-21-10-15(11-22-20)17-12-25-18-5-3-2-4-16(17)18/h2-5,10-14,19H,6-9H2,1H3,(H,21,22,23)/t13-,19+/m1/s1
InChIKeyBOEZDCHMEHVWSD-YJYMSZOUSA-N
MW350.49 g/mol
LogP4.25
Rot. Bonds3

About (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 90939758) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID90939758
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name(2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@H](Nc2ncc(-c3csc4ccccc34)cn2)C2CCN1CC2
InChIInChI=1S/C20H22N4S/c1-13-19(14-6-8-24(13)9-7-14)23-20-21-10-15(11-22-20)17-12-25-18-5-3-2-4-16(17)18/h2-5,10-14,19H,6-9H2,1H3,(H,21,22,23)/t13-,19+/m1/s1
InChIKeyBOEZDCHMEHVWSD-YJYMSZOUSA-N
XLogP4.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 90939758) is (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is C[C@@H]1[C@H](Nc2ncc(-c3csc4ccccc34)cn2)C2CCN1CC2.
What is the InChIKey of (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BOEZDCHMEHVWSD-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H22N4S/c1-13-19(14-6-8-24(13)9-7-14)23-20-21-10-15(11-22-20)17-12-25-18-5-3-2-4-16(17)18/h2-5,10-14,19H,6-9H2,1H3,(H,21,22,23)/t13-,19+/m1/s1.
What are the key properties of (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 350.49 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[5-(1-benzothiophen-3-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 90939758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).