[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

C19H21N5O2S — CID 72920406

IUPAC[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESCSc1ncc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)cn1
InChIInChI=1S/C19H21N5O2S/c1-27-19-21-8-15(9-22-19)18(26)24-11-13-2-3-16(24)12-23(10-13)17(25)14-4-6-20-7-5-14/h4-9,13,16H,2-3,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyCCQNWOYUFNREGB-XJKSGUPXSA-N
MW383.48 g/mol
LogP1.97
Rot. Bonds3

About [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (PubChem CID 72920406) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
PubChem CID72920406
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESCSc1ncc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)cn1
InChIInChI=1S/C19H21N5O2S/c1-27-19-21-8-15(9-22-19)18(26)24-11-13-2-3-16(24)12-23(10-13)17(25)14-4-6-20-7-5-14/h4-9,13,16H,2-3,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyCCQNWOYUFNREGB-XJKSGUPXSA-N
XLogP1.97
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72873074
3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129629
2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72908143
2-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72935162
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 155918282
[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70707917
2-[2-methoxyethyl(methyl)amino]-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 155561635
cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72871104
1-[2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 72881920
[(1R,5S)-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 164642742
5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72857451

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (CID 72920406) is [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is CSc1ncc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)cn1.
What is the InChIKey of [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The InChIKey is CCQNWOYUFNREGB-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-27-19-21-8-15(9-22-19)18(26)24-11-13-2-3-16(24)12-23(10-13)17(25)14-4-6-20-7-5-14/h4-9,13,16H,2-3,10-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone has a molecular weight of 383.48 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 72920406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).