6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one

C21H21ClN4OS — CID 166118251

About 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one

6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 166118251) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 166118251
• Molecular Formula: C21H21ClN4OS
• Molecular Weight: 412.95 g/mol
• Exact Mass: 412.11
• IUPAC Name: 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(S)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1
• InChI: InChI=1S/C21H21ClN4OS/c1-12-9-14(28)4-5-16(12)24-20-23-11-13-10-15(22)19(27)26(18(13)25-20)17-3-2-6-21(17)7-8-21/h4-5,9-11,17,28H,2-3,6-8H2,1H3,(H,23,24,25)
• InChIKey: PNNAITZSXMOFCK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 59.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.95
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one (CID 166118251) is 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(S)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1.

What is the InChIKey of 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PNNAITZSXMOFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-12-9-14(28)4-5-16(12)24-20-23-11-13-10-15(22)19(27)26(18(13)25-20)17-3-2-6-21(17)7-8-21/h4-5,9-11,17,28H,2-3,6-8H2,1H3,(H,23,24,25).

What are the key properties of 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?

6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 412.95 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166118251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).