3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H32F4N8O — CID 145120301

About 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 145120301) has the molecular formula C30H32F4N8O and a molecular weight of 596.63 g/mol. Its IUPAC name is 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 145120301
• Molecular Formula: C30H32F4N8O
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.26
• IUPAC Name: 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: [H]/N=C(\C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1F)c1c(NC)ncnc1NCC
• InChI: InChI=1S/C30H32F4N8O/c1-4-37-28-26(27(36-2)38-18-39-28)25(35)10-7-19-15-20(6-9-24(19)31)29(43)40-22-8-5-21(23(16-22)30(32,33)34)17-42-13-11-41(3)12-14-42/h5-6,8-9,15-16,18,35H,4,11-14,17H2,1-3H3,(H,40,43)(H2,36,37,38,39)/b35-25+
• InChIKey: PWRZPJTZTYHUIC-KVQDIILNSA-N
• XLogP: 4.53
• TPSA: 109.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 145120301) is 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is [H]/N=C(\C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1F)c1c(NC)ncnc1NCC.

What is the InChIKey of 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is PWRZPJTZTYHUIC-KVQDIILNSA-N. The full InChI is InChI=1S/C30H32F4N8O/c1-4-37-28-26(27(36-2)38-18-39-28)25(35)10-7-19-15-20(6-9-24(19)31)29(43)40-22-8-5-21(23(16-22)30(32,33)34)17-42-13-11-41(3)12-14-42/h5-6,8-9,15-16,18,35H,4,11-14,17H2,1-3H3,(H,40,43)(H2,36,37,38,39)/b35-25+.

What are the key properties of 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 596.63 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 145120301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).