N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

C27H29F4N7O — CID 166477621

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166477621) has the molecular formula C27H29F4N7O and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 166477621
• Molecular Formula: C27H29F4N7O
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4ccc(F)cc34)n2)ccc1N(C)CCN(C)C
• InChI: InChI=1S/C27H29F4N7O/c1-16(39)33-22-13-18(7-9-24(22)37(4)11-10-36(2)3)34-26-32-14-21(27(29,30)31)25(35-26)20-15-38(5)23-8-6-17(28)12-19(20)23/h6-9,12-15H,10-11H2,1-5H3,(H,33,39)(H,32,34,35)
• InChIKey: UFONEUBIIQFHED-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 166477621) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4ccc(F)cc34)n2)ccc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The InChIKey is UFONEUBIIQFHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7O/c1-16(39)33-22-13-18(7-9-24(22)37(4)11-10-36(2)3)34-26-32-14-21(27(29,30)31)25(35-26)20-15-38(5)23-8-6-17(28)12-19(20)23/h6-9,12-15H,10-11H2,1-5H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 543.57 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166477621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).