cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C18H26N4OS — CID 72923925

IUPACcyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCSc1ncc(CN2C[C@H]3CC[C@@H]2CN(C(=O)C2CCC2)C3)cn1
InChIInChI=1S/C18H26N4OS/c1-24-18-19-7-14(8-20-18)11-21-9-13-5-6-16(21)12-22(10-13)17(23)15-3-2-4-15/h7-8,13,15-16H,2-6,9-12H2,1H3/t13-,16-/m1/s1
InChIKeyJEHGMCNENFZFHH-CZUORRHYSA-N
MW346.50 g/mol
LogP2.42
Rot. Bonds4

About cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 72923925) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID72923925
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Namecyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCSc1ncc(CN2C[C@H]3CC[C@@H]2CN(C(=O)C2CCC2)C3)cn1
InChIInChI=1S/C18H26N4OS/c1-24-18-19-7-14(8-20-18)11-21-9-13-5-6-16(21)12-22(10-13)17(23)15-3-2-4-15/h7-8,13,15-16H,2-6,9-12H2,1H3/t13-,16-/m1/s1
InChIKeyJEHGMCNENFZFHH-CZUORRHYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155545888
(1S,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
CID 72866912
2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid
CID 72864892
[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133132355
5-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 72886760
(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135107059
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 72849964
1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 135112011
[(2S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 77096881
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 133114974
[(1R,5R)-6-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72850049
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 72923925) is cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is CSc1ncc(CN2C[C@H]3CC[C@@H]2CN(C(=O)C2CCC2)C3)cn1.
What is the InChIKey of cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is JEHGMCNENFZFHH-CZUORRHYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-24-18-19-7-14(8-20-18)11-21-9-13-5-6-16(21)12-22(10-13)17(23)15-3-2-4-15/h7-8,13,15-16H,2-6,9-12H2,1H3/t13-,16-/m1/s1.
What are the key properties of cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 346.50 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 72923925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).