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

C23H32F3N7OS — CID 155414895

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

N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 155414895) has the molecular formula C23H32F3N7OS and a molecular weight of 511.62 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]cyclobutanecarboxamide.

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]cyclobutanecarboxamide
• PubChem CID: 155414895
• Molecular Formula: C23H32F3N7OS
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.23
• 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]cyclobutanecarboxamide
• SMILES: Cc1sc(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)n1
• InChI: InChI=1S/C23H32F3N7OS/c1-14-18(30-21(35-14)16-7-11-33(2)12-8-16)31-22-29-13-17(23(24,25)26)19(32-22)27-9-4-10-28-20(34)15-5-3-6-15/h13,15-16H,3-12H2,1-2H3,(H,28,34)(H2,27,29,31,32)
• InChIKey: VQBLPXHEUBTAMU-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]cyclobutanecarboxamide?

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]cyclobutanecarboxamide (CID 155414895) is N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

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]cyclobutanecarboxamide?

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]cyclobutanecarboxamide is Cc1sc(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)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]cyclobutanecarboxamide?

The InChIKey is VQBLPXHEUBTAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N7OS/c1-14-18(30-21(35-14)16-7-11-33(2)12-8-16)31-22-29-13-17(23(24,25)26)19(32-22)27-9-4-10-28-20(34)15-5-3-6-15/h13,15-16H,3-12H2,1-2H3,(H,28,34)(H2,27,29,31,32).

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]cyclobutanecarboxamide?

N-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 511.62 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]cyclobutanecarboxamide is sourced from PubChem (CID 155414895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).