2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C29H33ClN6OS — CID 169251948

About 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 169251948) has the molecular formula C29H33ClN6OS and a molecular weight of 549.14 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 169251948
• Molecular Formula: C29H33ClN6OS
• Molecular Weight: 549.14 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CN(S)Nc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(N4CCC5(CC4)CC5)c(C#N)c3)cc2)n1
• InChI: InChI=1S/C29H33ClN6OS/c1-28(2,21-4-6-24(7-5-21)37-19-23-8-13-32-27(33-23)34-35(3)38)22-16-20(18-31)26(25(30)17-22)36-14-11-29(9-10-29)12-15-36/h4-8,13,16-17,38H,9-12,14-15,19H2,1-3H3,(H,32,33,34)
• InChIKey: SKOSGJLDVOVKIB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 77.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.14
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 169251948) is 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CN(S)Nc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(N4CCC5(CC4)CC5)c(C#N)c3)cc2)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is SKOSGJLDVOVKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6OS/c1-28(2,21-4-6-24(7-5-21)37-19-23-8-13-32-27(33-23)34-35(3)38)22-16-20(18-31)26(25(30)17-22)36-14-11-29(9-10-29)12-15-36/h4-8,13,16-17,38H,9-12,14-15,19H2,1-3H3,(H,32,33,34).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 549.14 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 169251948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).