7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

C₂₂H₂₁ClF₄N₄O₂S — CID 164918305

About 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918305) has the molecular formula C₂₂H₂₁ClF₄N₄O₂S and a molecular weight of 516.95 g/mol. Its IUPAC name is 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918305
• Molecular Formula: C₂₂H₂₁ClF₄N₄O₂S
• Molecular Weight: 516.95 g/mol
• Exact Mass: 516.10
• IUPAC Name: 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C22H21ClF4N4O2S/c1-11(14-4-3-5-17(18(14)24)22(25,26)27)28-20-16-10-15(13-6-8-34(32,33)9-7-13)19(23)31-21(16)30-12(2)29-20/h3-5,10-11,13H,6-9H2,1-2H3,(H,28,29,30,31)/t11-/m1/s1
• InChIKey: DYVKBRKYVDJUOQ-LLVKDONJSA-N
• XLogP: 5.61
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.95
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 164918305) is 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(Cl)nc2n1.

What is the InChIKey of 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is DYVKBRKYVDJUOQ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21ClF4N4O2S/c1-11(14-4-3-5-17(18(14)24)22(25,26)27)28-20-16-10-15(13-6-8-34(32,33)9-7-13)19(23)31-21(16)30-12(2)29-20/h3-5,10-11,13H,6-9H2,1-2H3,(H,28,29,30,31)/t11-/m1/s1.

What are the key properties of 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 516.95 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164918305 — identifiers, structure, computed properties (public domain)

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