N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane

C39H63F3N8O — CID 177204292

About N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane

N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane (PubChem CID 177204292) has the molecular formula C39H63F3N8O and a molecular weight of 716.98 g/mol. Its IUPAC name is N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane.

Molecular Properties

• Compound Name: N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane
• PubChem CID: 177204292
• Molecular Formula: C39H63F3N8O
• Molecular Weight: 716.98 g/mol
• Exact Mass: 716.51
• IUPAC Name: N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane
• SMILES: CC.CCCC(CCC)N(CCCNc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2C2CC2)ncc1C(F)(F)F)C(=O)CC
• InChI: InChI=1S/C37H57F3N8O.C2H6/c1-5-9-29(10-6-2)48(34(49)7-3)18-8-17-41-35-32(37(38,39)40)26-42-36(44-35)43-33-14-13-30(25-31(33)27-11-12-27)46-19-15-28(16-20-46)47-23-21-45(4)22-24-47;1-2/h13-14,25-29H,5-12,15-24H2,1-4H3,(H2,41,42,43,44);1-2H3
• InChIKey: QPWPTXFQHALTDU-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 79.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.98
LogP ≤ 5	8.37
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-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane?

The IUPAC name of N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane (CID 177204292) is N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane.

What is the SMILES notation for N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane?

The canonical SMILES for N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane is CC.CCCC(CCC)N(CCCNc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2C2CC2)ncc1C(F)(F)F)C(=O)CC.

What is the InChIKey of N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane?

The InChIKey is QPWPTXFQHALTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57F3N8O.C2H6/c1-5-9-29(10-6-2)48(34(49)7-3)18-8-17-41-35-32(37(38,39)40)26-42-36(44-35)43-33-14-13-30(25-31(33)27-11-12-27)46-19-15-28(16-20-46)47-23-21-45(4)22-24-47;1-2/h13-14,25-29H,5-12,15-24H2,1-4H3,(H2,41,42,43,44);1-2H3.

What are the key properties of N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane?

N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane has a molecular weight of 716.98 g/mol, XLogP of 8.37, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-heptan-4-ylpropanamide;ethane is sourced from PubChem (CID 177204292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).