3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile

C24H28ClN5O4S — CID 58414669

About 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile

3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile (PubChem CID 58414669) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile
• PubChem CID: 58414669
• Molecular Formula: C24H28ClN5O4S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.16
• IUPAC Name: 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile
• SMILES: Cc1c(OC2CC3CCC(C2)N3S(=O)(=O)C2CC2)ncnc1N(CCO)c1ccc(C#N)cc1Cl
• InChI: InChI=1S/C24H28ClN5O4S/c1-15-23(29(8-9-31)22-7-2-16(13-26)10-21(22)25)27-14-28-24(15)34-19-11-17-3-4-18(12-19)30(17)35(32,33)20-5-6-20/h2,7,10,14,17-20,31H,3-6,8-9,11-12H2,1H3
• InChIKey: PXBBIZTVANSROW-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 119.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile?

The IUPAC name of 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile (CID 58414669) is 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile.

What is the SMILES notation for 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile?

The canonical SMILES for 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile is Cc1c(OC2CC3CCC(C2)N3S(=O)(=O)C2CC2)ncnc1N(CCO)c1ccc(C#N)cc1Cl.

What is the InChIKey of 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile?

The InChIKey is PXBBIZTVANSROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c1-15-23(29(8-9-31)22-7-2-16(13-26)10-21(22)25)27-14-28-24(15)34-19-11-17-3-4-18(12-19)30(17)35(32,33)20-5-6-20/h2,7,10,14,17-20,31H,3-6,8-9,11-12H2,1H3.

What are the key properties of 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile?

3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile has a molecular weight of 518.04 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile is sourced from PubChem (CID 58414669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).