3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane

C20H24N4O4S — CID 172906372

IUPAC3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ccc(S(=O)(=O)N2C3CC2CN(c2cc(C4CC4)ncn2)C3)cc1OC
InChIInChI=1S/C20H24N4O4S/c1-27-18-6-5-16(8-19(18)28-2)29(25,26)24-14-7-15(24)11-23(10-14)20-9-17(13-3-4-13)21-12-22-20/h5-6,8-9,12-15H,3-4,7,10-11H2,1-2H3
InChIKeyFNGXWMGIDCDZHZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.02
Rot. Bonds6

About 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane

3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172906372) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172906372
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ccc(S(=O)(=O)N2C3CC2CN(c2cc(C4CC4)ncn2)C3)cc1OC
InChIInChI=1S/C20H24N4O4S/c1-27-18-6-5-16(8-19(18)28-2)29(25,26)24-14-7-15(24)11-23(10-14)20-9-17(13-3-4-13)21-12-22-20/h5-6,8-9,12-15H,3-4,7,10-11H2,1-2H3
InChIKeyFNGXWMGIDCDZHZ-UHFFFAOYSA-N
XLogP2.02
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172906148
4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121190782
6-(3-bromo-2-pyridinyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 175649628
6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893798
[3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone
CID 172893698
1-(6-cyclopropylpyrimidin-4-yl)azetidin-3-ol
CID 126850197
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
6-[6-(3,4-dimethylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 178201881
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
(1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163337174
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane (CID 172906372) is 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane is COc1ccc(S(=O)(=O)N2C3CC2CN(c2cc(C4CC4)ncn2)C3)cc1OC.
What is the InChIKey of 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is FNGXWMGIDCDZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-27-18-6-5-16(8-19(18)28-2)29(25,26)24-14-7-15(24)11-23(10-14)20-9-17(13-3-4-13)21-12-22-20/h5-6,8-9,12-15H,3-4,7,10-11H2,1-2H3.
What are the key properties of 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane?
3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 416.50 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172906372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).