8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene

C21H24N4O4S — CID 58415079

IUPAC8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
SMILESCc1ncccc1Oc1ncnc(OC2CC3C=CC(C2)N3S(=O)(=O)C2CC2)c1C
InChIInChI=1S/C21H24N4O4S/c1-13-20(23-12-24-21(13)29-19-4-3-9-22-14(19)2)28-17-10-15-5-6-16(11-17)25(15)30(26,27)18-7-8-18/h3-6,9,12,15-18H,7-8,10-11H2,1-2H3
InChIKeyKCNFGDJUPGBTGX-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.92
Rot. Bonds6

About 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene

8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene (PubChem CID 58415079) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
PubChem CID58415079
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
SMILESCc1ncccc1Oc1ncnc(OC2CC3C=CC(C2)N3S(=O)(=O)C2CC2)c1C
InChIInChI=1S/C21H24N4O4S/c1-13-20(23-12-24-21(13)29-19-4-3-9-22-14(19)2)28-17-10-15-5-6-16(11-17)25(15)30(26,27)18-7-8-18/h3-6,9,12,15-18H,7-8,10-11H2,1-2H3
InChIKeyKCNFGDJUPGBTGX-UHFFFAOYSA-N
XLogP2.92
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 54581627
8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 58414551
dicyclopropylmethyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414747
propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414734
3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 58414894
(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 71226914
8-cyclopropylsulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane
CID 121195658
2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 58414874
4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine
CID 46701353
tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine
CID 157104411
3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 58414900
3-chloro-4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 54587590

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene?
The IUPAC name of 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene (CID 58415079) is 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene is Cc1ncccc1Oc1ncnc(OC2CC3C=CC(C2)N3S(=O)(=O)C2CC2)c1C.
What is the InChIKey of 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene?
The InChIKey is KCNFGDJUPGBTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-20(23-12-24-21(13)29-19-4-3-9-22-14(19)2)28-17-10-15-5-6-16(11-17)25(15)30(26,27)18-7-8-18/h3-6,9,12,15-18H,7-8,10-11H2,1-2H3.
What are the key properties of 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene?
8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene has a molecular weight of 428.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 58415079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).