(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane

C21H24N6O2S — CID 56959698

IUPAC(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2C[C@@H]3C(Cn4cc(-c5ccc(S(C)(=O)=O)cc5)nn4)[C@@H]3C2)nc1
InChIInChI=1S/C21H24N6O2S/c1-3-14-8-22-21(23-9-14)26-10-17-18(11-26)19(17)12-27-13-20(24-25-27)15-4-6-16(7-5-15)30(2,28)29/h4-9,13,17-19H,3,10-12H2,1-2H3/t17-,18+,19?
InChIKeyLVDSXGTXJDJXIM-DFNIBXOVSA-N
MW424.53 g/mol
LogP2.08
Rot. Bonds6

About (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane

(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 56959698) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID56959698
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2C[C@@H]3C(Cn4cc(-c5ccc(S(C)(=O)=O)cc5)nn4)[C@@H]3C2)nc1
InChIInChI=1S/C21H24N6O2S/c1-3-14-8-22-21(23-9-14)26-10-17-18(11-26)19(17)12-27-13-20(24-25-27)15-4-6-16(7-5-15)30(2,28)29/h4-9,13,17-19H,3,10-12H2,1-2H3/t17-,18+,19?
InChIKeyLVDSXGTXJDJXIM-DFNIBXOVSA-N
XLogP2.08
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 66837575
(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
CID 66837635
2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine
CID 71556526
3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
CID 123204855
5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 75081193
5-ethyl-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 44608534
(5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 87174467
6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene
CID 123424515
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole
CID 54596967
5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine
CID 146419326
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 46200061
5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine
CID 44612357

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (CID 56959698) is (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is CCc1cnc(N2C[C@@H]3C(Cn4cc(-c5ccc(S(C)(=O)=O)cc5)nn4)[C@@H]3C2)nc1.
What is the InChIKey of (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is LVDSXGTXJDJXIM-DFNIBXOVSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-3-14-8-22-21(23-9-14)26-10-17-18(11-26)19(17)12-27-13-20(24-25-27)15-4-6-16(7-5-15)30(2,28)29/h4-9,13,17-19H,3,10-12H2,1-2H3/t17-,18+,19?.
What are the key properties of (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 424.53 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 56959698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).