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

C24H37F3N8O — CID 155414974

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

N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide (PubChem CID 155414974) has the molecular formula C24H37F3N8O and a molecular weight of 510.61 g/mol. Its IUPAC name is N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide
• PubChem CID: 155414974
• Molecular Formula: C24H37F3N8O
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.30
• IUPAC Name: N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide
• SMILES: Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN(C)C(=O)C(C)(C)C)n1
• InChI: InChI=1S/C24H37F3N8O/c1-16-19(15-35(32-16)17-8-12-33(5)13-9-17)30-22-29-14-18(24(25,26)27)20(31-22)28-10-7-11-34(6)21(36)23(2,3)4/h14-15,17H,7-13H2,1-6H3,(H2,28,29,30,31)
• InChIKey: SYWWSJWARDYJHB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.32
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,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide?

The IUPAC name of N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide (CID 155414974) is N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide.

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

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

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

The InChIKey is SYWWSJWARDYJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N8O/c1-16-19(15-35(32-16)17-8-12-33(5)13-9-17)30-22-29-14-18(24(25,26)27)20(31-22)28-10-7-11-34(6)21(36)23(2,3)4/h14-15,17H,7-13H2,1-6H3,(H2,28,29,30,31).

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

N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide has a molecular weight of 510.61 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 155414974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).