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

C22H30F3N7O2S — CID 155414872

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

N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (PubChem CID 155414872) has the molecular formula C22H30F3N7O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
• PubChem CID: 155414872
• Molecular Formula: C22H30F3N7O2S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.21
• IUPAC Name: N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
• SMILES: Cc1sc(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2COC2)n1
• InChI: InChI=1S/C22H30F3N7O2S/c1-13-17(29-20(35-13)14-4-8-32(2)9-5-14)30-21-28-10-16(22(23,24)25)18(31-21)26-6-3-7-27-19(33)15-11-34-12-15/h10,14-15H,3-9,11-12H2,1-2H3,(H,27,33)(H2,26,28,30,31)
• InChIKey: YDRWCJUHALMPOL-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.38
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 N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide?

The IUPAC name of N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (CID 155414872) is N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.

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

The canonical SMILES for N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is Cc1sc(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2COC2)n1.

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

The InChIKey is YDRWCJUHALMPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N7O2S/c1-13-17(29-20(35-13)14-4-8-32(2)9-5-14)30-21-28-10-16(22(23,24)25)18(31-21)26-6-3-7-27-19(33)15-11-34-12-15/h10,14-15H,3-9,11-12H2,1-2H3,(H,27,33)(H2,26,28,30,31).

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

N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is sourced from PubChem (CID 155414872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).