N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

C28H31F4N7O — CID 166478055

About N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166478055) has the molecular formula C28H31F4N7O and a molecular weight of 557.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 166478055
• Molecular Formula: C28H31F4N7O
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: CCN(CCN(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4c(F)cccc34)n2)cc1NC(C)=O
• InChI: InChI=1S/C28H31F4N7O/c1-6-39(13-12-37(3)4)24-11-10-18(14-23(24)34-17(2)40)35-27-33-15-21(28(30,31)32)25(36-27)20-16-38(5)26-19(20)8-7-9-22(26)29/h7-11,14-16H,6,12-13H2,1-5H3,(H,34,40)(H,33,35,36)
• InChIKey: YNJCNGKJAXOHPQ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	5.88
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-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 166478055) is N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is CCN(CCN(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4c(F)cccc34)n2)cc1NC(C)=O.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The InChIKey is YNJCNGKJAXOHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N7O/c1-6-39(13-12-37(3)4)24-11-10-18(14-23(24)34-17(2)40)35-27-33-15-21(28(30,31)32)25(36-27)20-16-38(5)26-19(20)8-7-9-22(26)29/h7-11,14-16H,6,12-13H2,1-5H3,(H,34,40)(H,33,35,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 557.60 g/mol, XLogP of 5.88, 9 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-ethylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166478055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).