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

C28H32F3N7O2 — CID 166477726

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-methoxy-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166477726) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-methoxy-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-methoxy-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 166477726
• Molecular Formula: C28H32F3N7O2
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-methoxy-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: COc1ccc2c(c1)c(-c1nc(Nc3ccc(N(C)CCN(C)C)c(NC(C)=O)c3)ncc1C(F)(F)F)cn2C
• InChI: InChI=1S/C28H32F3N7O2/c1-17(39)33-23-13-18(7-9-25(23)37(4)12-11-36(2)3)34-27-32-15-22(28(29,30)31)26(35-27)21-16-38(5)24-10-8-19(40-6)14-20(21)24/h7-10,13-16H,11-12H2,1-6H3,(H,33,39)(H,32,34,35)
• InChIKey: XPYBIOMVJTWLHX-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methoxy-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-methoxy-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 166477726) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-methoxy-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-methoxy-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-methoxy-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is COc1ccc2c(c1)c(-c1nc(Nc3ccc(N(C)CCN(C)C)c(NC(C)=O)c3)ncc1C(F)(F)F)cn2C.

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

The InChIKey is XPYBIOMVJTWLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-17(39)33-23-13-18(7-9-25(23)37(4)12-11-36(2)3)34-27-32-15-22(28(29,30)31)26(35-27)21-16-38(5)24-10-8-19(40-6)14-20(21)24/h7-10,13-16H,11-12H2,1-6H3,(H,33,39)(H,32,34,35).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-methoxy-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 555.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-methoxy-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166477726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).