6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine

C24H29FN4O6S2 — CID 58414724

IUPAC6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine
SMILESCOc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C24H29FN4O6S2/c1-34-22-23(28-21-9-8-19(12-20(21)25)36(30,31)17-4-5-17)26-13-27-24(22)35-16-10-14-2-3-15(11-16)29(14)37(32,33)18-6-7-18/h8-9,12-18H,2-7,10-11H2,1H3,(H,26,27,28)/t14-,15?,16?/m0/s1
InChIKeyREDBZOSJWOJXPV-FHERZECASA-N
MW552.65 g/mol
LogP3.17
Rot. Bonds9

About 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine

6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine (PubChem CID 58414724) has the molecular formula C24H29FN4O6S2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine
PubChem CID58414724
Molecular FormulaC24H29FN4O6S2
Molecular Weight552.65 g/mol
Exact Mass552.15
IUPAC Name6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine
SMILESCOc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C24H29FN4O6S2/c1-34-22-23(28-21-9-8-19(12-20(21)25)36(30,31)17-4-5-17)26-13-27-24(22)35-16-10-14-2-3-15(11-16)29(14)37(32,33)18-6-7-18/h8-9,12-18H,2-7,10-11H2,1H3,(H,26,27,28)/t14-,15?,16?/m0/s1
InChIKeyREDBZOSJWOJXPV-FHERZECASA-N
XLogP3.17
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 58414900
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
cyclobutyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414548
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
N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine
CID 58414503
3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 58414894
N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide
CID 163773859
2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 58414874
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414705
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-methylanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415130
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90377128
propan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 162046948

Frequently Asked Questions

What is the IUPAC name of 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine?
The IUPAC name of 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine (CID 58414724) is 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine.
What is the SMILES notation for 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine?
The canonical SMILES for 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine is COc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2S(=O)(=O)C1CC1.
What is the InChIKey of 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine?
The InChIKey is REDBZOSJWOJXPV-FHERZECASA-N. The full InChI is InChI=1S/C24H29FN4O6S2/c1-34-22-23(28-21-9-8-19(12-20(21)25)36(30,31)17-4-5-17)26-13-27-24(22)35-16-10-14-2-3-15(11-16)29(14)37(32,33)18-6-7-18/h8-9,12-18H,2-7,10-11H2,1H3,(H,26,27,28)/t14-,15?,16?/m0/s1.
What are the key properties of 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine?
6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine has a molecular weight of 552.65 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine is sourced from PubChem (CID 58414724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).