4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide

C43H63F3N14O5 — CID 177044292

About 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide

4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide (PubChem CID 177044292) has the molecular formula C43H63F3N14O5 and a molecular weight of 913.06 g/mol. Its IUPAC name is 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide
• PubChem CID: 177044292
• Molecular Formula: C43H63F3N14O5
• Molecular Weight: 913.06 g/mol
• Exact Mass: 912.51
• IUPAC Name: 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)Nc1ccc(NCCCCCCN2CCN(C)CC2)c(F)c1.Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCC=O)CC3)n2)c(C(F)F)n1
• InChI: InChI=1S/C23H38FN5O2.C20H25F2N9O3/c1-25-23(31)10-8-20(18-30)27-19-7-9-22(21(24)17-19)26-11-5-3-4-6-12-29-15-13-28(2)14-16-29;21-16(22)15-13(12-24-18(23)25-15)17-26-19(28-20(27-17)31-7-10-34-11-8-31)30-5-3-29(4-6-30)14(33)2-1-9-32/h7,9,17-18,20,26-27H,3-6,8,10-16H2,1-2H3,(H,25,31);9,12,16H,1-8,10-11H2,(H2,23,24,25)
• InChIKey: CJFVSEAFTQLYIF-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 220.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.06
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide (CID 177044292) is 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)Nc1ccc(NCCCCCCN2CCN(C)CC2)c(F)c1.Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCC=O)CC3)n2)c(C(F)F)n1.

What is the InChIKey of 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide?

The InChIKey is CJFVSEAFTQLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN5O2.C20H25F2N9O3/c1-25-23(31)10-8-20(18-30)27-19-7-9-22(21(24)17-19)26-11-5-3-4-6-12-29-15-13-28(2)14-16-29;21-16(22)15-13(12-24-18(23)25-15)17-26-19(28-20(27-17)31-7-10-34-11-8-31)30-5-3-29(4-6-30)14(33)2-1-9-32/h7,9,17-18,20,26-27H,3-6,8,10-16H2,1-2H3,(H,25,31);9,12,16H,1-8,10-11H2,(H2,23,24,25).

What are the key properties of 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide?

4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide has a molecular weight of 913.06 g/mol, XLogP of 2.86, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutanal;4-[3-fluoro-4-[6-(4-methylpiperazin-1-yl)hexylamino]anilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177044292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).