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

C21H20ClF4N5O2S — CID 164918109

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

7-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918109) has the molecular formula C21H20ClF4N5O2S and a molecular weight of 517.94 g/mol. Its IUPAC name is 7-chloro-6-(1,1-dioxo-1,4-thiazinan-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-dioxo-1,4-thiazinan-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918109
• Molecular Formula: C21H20ClF4N5O2S
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.10
• IUPAC Name: 7-chloro-6-(1,1-dioxo-1,4-thiazinan-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(N3CCS(=O)(=O)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C21H20ClF4N5O2S/c1-11(13-4-3-5-15(17(13)23)21(24,25)26)27-19-14-10-16(31-6-8-34(32,33)9-7-31)18(22)30-20(14)29-12(2)28-19/h3-5,10-11H,6-9H2,1-2H3,(H,27,28,29,30)/t11-/m1/s1
• InChIKey: BVLKCSCZRBMYKT-LLVKDONJSA-N
• XLogP: 4.55
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-dioxo-1,4-thiazinan-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-dioxo-1,4-thiazinan-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 164918109) is 7-chloro-6-(1,1-dioxo-1,4-thiazinan-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-dioxo-1,4-thiazinan-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-dioxo-1,4-thiazinan-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(N3CCS(=O)(=O)CC3)c(Cl)nc2n1.

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

The InChIKey is BVLKCSCZRBMYKT-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20ClF4N5O2S/c1-11(13-4-3-5-15(17(13)23)21(24,25)26)27-19-14-10-16(31-6-8-34(32,33)9-7-31)18(22)30-20(14)29-12(2)28-19/h3-5,10-11H,6-9H2,1-2H3,(H,27,28,29,30)/t11-/m1/s1.

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

7-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 517.94 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).