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

C22H32F3N9OS — CID 155414864

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

1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide (PubChem CID 155414864) has the molecular formula C22H32F3N9OS and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide
• PubChem CID: 155414864
• Molecular Formula: C22H32F3N9OS
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: 1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide
• SMILES: Cc1sc(N2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CN(C)C2)n1
• InChI: InChI=1S/C22H32F3N9OS/c1-14-17(31-21(36-14)34-9-7-32(2)8-10-34)29-20-28-11-16(22(23,24)25)18(30-20)26-5-4-6-27-19(35)15-12-33(3)13-15/h11,15H,4-10,12-13H2,1-3H3,(H,27,35)(H2,26,28,29,30)
• InChIKey: SCOSSYIIBMMYDR-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 101.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.24
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 1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide?

The IUPAC name of 1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide (CID 155414864) is 1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide.

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

The canonical SMILES for 1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide is Cc1sc(N2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CN(C)C2)n1.

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

The InChIKey is SCOSSYIIBMMYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N9OS/c1-14-17(31-21(36-14)34-9-7-32(2)8-10-34)29-20-28-11-16(22(23,24)25)18(30-20)26-5-4-6-27-19(35)15-12-33(3)13-15/h11,15H,4-10,12-13H2,1-3H3,(H,27,35)(H2,26,28,29,30).

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

1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidine-3-carboxamide is sourced from PubChem (CID 155414864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).