7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine

C20H19ClF3N5O2S — CID 164918231

About 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918231) has the molecular formula C20H19ClF3N5O2S and a molecular weight of 485.92 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918231
• Molecular Formula: C20H19ClF3N5O2S
• Molecular Weight: 485.92 g/mol
• Exact Mass: 485.09
• IUPAC Name: 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: C[C@@H](Nc1ncnc2nc(Cl)c(N3CCS(=O)(=O)CC3)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C20H19ClF3N5O2S/c1-11(12-3-2-4-13(16(12)22)18(23)24)27-19-14-9-15(17(21)28-20(14)26-10-25-19)29-5-7-32(30,31)8-6-29/h2-4,9-11,18H,5-8H2,1H3,(H,25,26,27,28)/t11-/m1/s1
• InChIKey: PUZGTJGIEYCOLP-LLVKDONJSA-N
• XLogP: 4.16
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.92
LogP ≤ 5	4.16
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-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918231) is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2nc(Cl)c(N3CCS(=O)(=O)CC3)cc12)c1cccc(C(F)F)c1F.

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

The InChIKey is PUZGTJGIEYCOLP-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2S/c1-11(12-3-2-4-13(16(12)22)18(23)24)27-19-14-9-15(17(21)28-20(14)26-10-25-19)29-5-7-32(30,31)8-6-29/h2-4,9-11,18H,5-8H2,1H3,(H,25,26,27,28)/t11-/m1/s1.

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

7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 485.92 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).