2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine

C20H21F3N6OS — CID 162608585

About 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine

2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 162608585) has the molecular formula C20H21F3N6OS and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 162608585
• Molecular Formula: C20H21F3N6OS
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.14
• IUPAC Name: 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
• SMILES: C=S(C)(=O)C1CCN(c2nc(NCc3cccnc3C(F)(F)F)c3cccnc3n2)C1
• InChI: InChI=1S/C20H21F3N6OS/c1-31(2,30)14-7-10-29(12-14)19-27-17-15(6-4-9-25-17)18(28-19)26-11-13-5-3-8-24-16(13)20(21,22)23/h3-6,8-9,14H,1,7,10-12H2,2H3,(H,25,26,27,28)
• InChIKey: BYFSUOGKKAEGNW-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine (CID 162608585) is 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine is C=S(C)(=O)C1CCN(c2nc(NCc3cccnc3C(F)(F)F)c3cccnc3n2)C1.

What is the InChIKey of 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is BYFSUOGKKAEGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6OS/c1-31(2,30)14-7-10-29(12-14)19-27-17-15(6-4-9-25-17)18(28-19)26-11-13-5-3-8-24-16(13)20(21,22)23/h3-6,8-9,14H,1,7,10-12H2,2H3,(H,25,26,27,28).

What are the key properties of 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine?

2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 450.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162608585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).