1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide

C23H33F3N8OS — CID 155414805

About 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide

1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide (PubChem CID 155414805) has the molecular formula C23H33F3N8OS and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide
• PubChem CID: 155414805
• Molecular Formula: C23H33F3N8OS
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide
• SMILES: Cc1nc(C2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CN(C)C2)n1
• InChI: InChI=1S/C23H33F3N8OS/c1-14-20(36-21(30-14)15-5-9-33(2)10-6-15)32-22-29-11-17(23(24,25)26)18(31-22)27-7-4-8-28-19(35)16-12-34(3)13-16/h11,15-16H,4-10,12-13H2,1-3H3,(H,28,35)(H2,27,29,31,32)
• InChIKey: SKKFCMAXVGNGCC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide?

The IUPAC name of 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide (CID 155414805) is 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide.

What is the SMILES notation for 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide?

The canonical SMILES for 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide is Cc1nc(C2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CN(C)C2)n1.

What is the InChIKey of 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide?

The InChIKey is SKKFCMAXVGNGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N8OS/c1-14-20(36-21(30-14)15-5-9-33(2)10-6-15)32-22-29-11-17(23(24,25)26)18(31-22)27-7-4-8-28-19(35)16-12-34(3)13-16/h11,15-16H,4-10,12-13H2,1-3H3,(H,28,35)(H2,27,29,31,32).

What are the key properties of 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide?

1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide is sourced from PubChem (CID 155414805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).