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

C22H20ClF4N5O2S — CID 164918404

About 7-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]-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]prop-2-enyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918404) has the molecular formula C22H20ClF4N5O2S and a molecular weight of 529.95 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]prop-2-enyl]-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]prop-2-enyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918404
• Molecular Formula: C22H20ClF4N5O2S
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.10
• IUPAC Name: 7-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: C=C[C@@H](Nc1nc(C)nc2nc(Cl)c(N3CCS(=O)(=O)CC3)cc12)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C22H20ClF4N5O2S/c1-3-16(13-5-4-6-15(18(13)24)22(25,26)27)30-20-14-11-17(32-7-9-35(33,34)10-8-32)19(23)31-21(14)29-12(2)28-20/h3-6,11,16H,1,7-10H2,2H3,(H,28,29,30,31)/t16-/m1/s1
• InChIKey: WRDJUBWIIIVEDP-MRXNPFEDSA-N
• XLogP: 4.72
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]prop-2-enyl]-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]prop-2-enyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 164918404) is 7-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]-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]prop-2-enyl]-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]prop-2-enyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine is C=C[C@@H](Nc1nc(C)nc2nc(Cl)c(N3CCS(=O)(=O)CC3)cc12)c1cccc(C(F)(F)F)c1F.

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

The InChIKey is WRDJUBWIIIVEDP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20ClF4N5O2S/c1-3-16(13-5-4-6-15(18(13)24)22(25,26)27)30-20-14-11-17(32-7-9-35(33,34)10-8-32)19(23)31-21(14)29-12(2)28-20/h3-6,11,16H,1,7-10H2,2H3,(H,28,29,30,31)/t16-/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]prop-2-enyl]-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]prop-2-enyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 529.95 g/mol, XLogP of 4.72, 5 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]prop-2-enyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).