3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile

C22H24BrN5OS — CID 88903696

IUPAC3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1c(Nc2ccc(C#N)cc2Br)ncnc1OC1CC2CCC(C1)N2SC1CC1
InChIInChI=1S/C22H24BrN5OS/c1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)29-17-9-15-3-4-16(10-17)28(15)30-18-5-6-18/h2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27)
InChIKeySSWOTHVQHJJDHT-UHFFFAOYSA-N
MW486.44 g/mol
LogP5.35
Rot. Bonds6

About 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile

3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 88903696) has the molecular formula C22H24BrN5OS and a molecular weight of 486.44 g/mol. Its IUPAC name is 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID88903696
Molecular FormulaC22H24BrN5OS
Molecular Weight486.44 g/mol
Exact Mass485.09
IUPAC Name3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1c(Nc2ccc(C#N)cc2Br)ncnc1OC1CC2CCC(C1)N2SC1CC1
InChIInChI=1S/C22H24BrN5OS/c1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)29-17-9-15-3-4-16(10-17)28(15)30-18-5-6-18/h2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27)
InChIKeySSWOTHVQHJJDHT-UHFFFAOYSA-N
XLogP5.35
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile (CID 88903696) is 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile is Cc1c(Nc2ccc(C#N)cc2Br)ncnc1OC1CC2CCC(C1)N2SC1CC1.
What is the InChIKey of 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is SSWOTHVQHJJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5OS/c1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)29-17-9-15-3-4-16(10-17)28(15)30-18-5-6-18/h2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27).
What are the key properties of 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 486.44 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 88903696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).