1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea

C17H19F3N8OS — CID 175542487

About 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea

1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea (PubChem CID 175542487) has the molecular formula C17H19F3N8OS and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea
• PubChem CID: 175542487
• Molecular Formula: C17H19F3N8OS
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.14
• IUPAC Name: 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea
• SMILES: Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)NC(F)C(F)F)C3)n2)sn1
• InChI: InChI=1S/C17H19F3N8OS/c1-9-6-22-15(23-11-5-10(2)27-30-11)25-14(9)28-7-17(8-28,3-4-21)26-16(29)24-13(20)12(18)19/h5-6,12-13H,3,7-8H2,1-2H3,(H,22,23,25)(H2,24,26,29)
• InChIKey: LUXCAMSBPMWMLC-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 118.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea (CID 175542487) is 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)NC(F)C(F)F)C3)n2)sn1.

What is the InChIKey of 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea?

The InChIKey is LUXCAMSBPMWMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8OS/c1-9-6-22-15(23-11-5-10(2)27-30-11)25-14(9)28-7-17(8-28,3-4-21)26-16(29)24-13(20)12(18)19/h5-6,12-13H,3,7-8H2,1-2H3,(H,22,23,25)(H2,24,26,29).

What are the key properties of 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea?

1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea has a molecular weight of 440.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea is sourced from PubChem (CID 175542487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).