3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

C23H20ClN7OS — CID 157038437

About 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 157038437) has the molecular formula C23H20ClN7OS and a molecular weight of 477.98 g/mol. Its IUPAC name is 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
• PubChem CID: 157038437
• Molecular Formula: C23H20ClN7OS
• Molecular Weight: 477.98 g/mol
• Exact Mass: 477.11
• IUPAC Name: 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
• SMILES: [H]N=S1(=O)CCN(c2ccn3nc(-c4cccc(C#N)c4)c(-c4cc(C)nc(Cl)c4)c3n2)CC1
• InChI: InChI=1S/C23H20ClN7OS/c1-15-11-18(13-19(24)27-15)21-22(17-4-2-3-16(12-17)14-25)29-31-6-5-20(28-23(21)31)30-7-9-33(26,32)10-8-30/h2-6,11-13,26H,7-10H2,1H3
• InChIKey: KADKMCITFKEGAG-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.98
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 157038437) is 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is [H]N=S1(=O)CCN(c2ccn3nc(-c4cccc(C#N)c4)c(-c4cc(C)nc(Cl)c4)c3n2)CC1.

What is the InChIKey of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?

The InChIKey is KADKMCITFKEGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7OS/c1-15-11-18(13-19(24)27-15)21-22(17-4-2-3-16(12-17)14-25)29-31-6-5-20(28-23(21)31)30-7-9-33(26,32)10-8-30/h2-6,11-13,26H,7-10H2,1H3.

What are the key properties of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?

3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 477.98 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 157038437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).