6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine

C24H31FN4O6S2 — CID 58414906

IUPAC6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1C2CN(S(=O)(=O)C3CC3)CC1C(C)OC2C
InChIInChI=1S/C24H31FN4O6S2/c1-13-23(28-21-8-7-17(9-20(21)25)36(4,30)31)26-12-27-24(13)35-22-18-10-29(37(32,33)16-5-6-16)11-19(22)15(3)34-14(18)2/h7-9,12,14-16,18-19,22H,5-6,10-11H2,1-4H3,(H,26,27,28)
InChIKeyZAYLJSPSIXRMHW-UHFFFAOYSA-N
MW554.67 g/mol
LogP2.67
Rot. Bonds7

About 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine

6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine (PubChem CID 58414906) has the molecular formula C24H31FN4O6S2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine
PubChem CID58414906
Molecular FormulaC24H31FN4O6S2
Molecular Weight554.67 g/mol
Exact Mass554.17
IUPAC Name6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1C2CN(S(=O)(=O)C3CC3)CC1C(C)OC2C
InChIInChI=1S/C24H31FN4O6S2/c1-13-23(28-21-8-7-17(9-20(21)25)36(4,30)31)26-12-27-24(13)35-22-18-10-29(37(32,33)16-5-6-16)11-19(22)15(3)34-14(18)2/h7-9,12,14-16,18-19,22H,5-6,10-11H2,1-4H3,(H,26,27,28)
InChIKeyZAYLJSPSIXRMHW-UHFFFAOYSA-N
XLogP2.67
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine?
The IUPAC name of 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine (CID 58414906) is 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine?
The canonical SMILES for 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1C2CN(S(=O)(=O)C3CC3)CC1C(C)OC2C.
What is the InChIKey of 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine?
The InChIKey is ZAYLJSPSIXRMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O6S2/c1-13-23(28-21-8-7-17(9-20(21)25)36(4,30)31)26-12-27-24(13)35-22-18-10-29(37(32,33)16-5-6-16)11-19(22)15(3)34-14(18)2/h7-9,12,14-16,18-19,22H,5-6,10-11H2,1-4H3,(H,26,27,28).
What are the key properties of 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine?
6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine has a molecular weight of 554.67 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine is sourced from PubChem (CID 58414906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).