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

C24H35F3N8O — CID 155414904

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

N-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 155414904) has the molecular formula C24H35F3N8O and a molecular weight of 508.59 g/mol. Its IUPAC name is N-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
• PubChem CID: 155414904
• Molecular Formula: C24H35F3N8O
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.29
• IUPAC Name: N-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
• SMILES: Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN(C)C(=O)C2CCC2)n1
• InChI: InChI=1S/C24H35F3N8O/c1-16-20(15-35(32-16)18-8-12-33(2)13-9-18)30-23-29-14-19(24(25,26)27)21(31-23)28-10-5-11-34(3)22(36)17-6-4-7-17/h14-15,17-18H,4-13H2,1-3H3,(H2,28,29,30,31)
• InChIKey: LSSCOBPHCCBAKC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
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-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?

The IUPAC name of N-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 155414904) is N-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

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

The canonical SMILES for N-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN(C)C(=O)C2CCC2)n1.

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

The InChIKey is LSSCOBPHCCBAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N8O/c1-16-20(15-35(32-16)18-8-12-33(2)13-9-18)30-23-29-14-19(24(25,26)27)21(31-23)28-10-5-11-34(3)22(36)17-6-4-7-17/h14-15,17-18H,4-13H2,1-3H3,(H2,28,29,30,31).

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

N-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 508.59 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 155414904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).