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

C21H29F3N8O2S — CID 155414876

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

N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (PubChem CID 155414876) has the molecular formula C21H29F3N8O2S and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
• PubChem CID: 155414876
• Molecular Formula: C21H29F3N8O2S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide
• SMILES: Cc1nc(N2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2COC2)n1
• InChI: InChI=1S/C21H29F3N8O2S/c1-13-18(35-20(28-13)32-8-6-31(2)7-9-32)30-19-27-10-15(21(22,23)24)16(29-19)25-4-3-5-26-17(33)14-11-34-12-14/h10,14H,3-9,11-12H2,1-2H3,(H,26,33)(H2,25,27,29,30)
• InChIKey: PDACKGXSIAXVBD-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide (CID 155414876) is N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide.

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

The canonical SMILES for N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is Cc1nc(N2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2COC2)n1.

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

The InChIKey is PDACKGXSIAXVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N8O2S/c1-13-18(35-20(28-13)32-8-6-31(2)7-9-32)30-19-27-10-15(21(22,23)24)16(29-19)25-4-3-5-26-17(33)14-11-34-12-14/h10,14H,3-9,11-12H2,1-2H3,(H,26,33)(H2,25,27,29,30).

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

N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]oxetane-3-carboxamide is sourced from PubChem (CID 155414876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).