(R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide

C29H29Cl2N5OS — CID 155612803

About (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide

(R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 155612803) has the molecular formula C29H29Cl2N5OS and a molecular weight of 566.56 g/mol. Its IUPAC name is (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 155612803
• Molecular Formula: C29H29Cl2N5OS
• Molecular Weight: 566.56 g/mol
• Exact Mass: 565.15
• IUPAC Name: (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide
• SMILES: Cc1nc(N2CCC3(CC2)Cc2ccccc2C3=N[S@](=O)C(C)(C)C)nc(C#N)c1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C29H29Cl2N5OS/c1-18-24(21-10-7-11-22(30)25(21)31)23(17-32)34-27(33-18)36-14-12-29(13-15-36)16-19-8-5-6-9-20(19)26(29)35-38(37)28(2,3)4/h5-11H,12-16H2,1-4H3/t38-/m1/s1
• InChIKey: WGCZXBZAOXAROH-KXQOOQHDSA-N
• XLogP: 6.72
• TPSA: 82.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide (CID 155612803) is (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide is Cc1nc(N2CCC3(CC2)Cc2ccccc2C3=N[S@](=O)C(C)(C)C)nc(C#N)c1-c1cccc(Cl)c1Cl.

What is the InChIKey of (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is WGCZXBZAOXAROH-KXQOOQHDSA-N. The full InChI is InChI=1S/C29H29Cl2N5OS/c1-18-24(21-10-7-11-22(30)25(21)31)23(17-32)34-27(33-18)36-14-12-29(13-15-36)16-19-8-5-6-9-20(19)26(29)35-38(37)28(2,3)4/h5-11H,12-16H2,1-4H3/t38-/m1/s1.

What are the key properties of (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide?

(R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 566.56 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155612803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).