1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

C25H27F4N7 — CID 166477458

About 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 166477458) has the molecular formula C25H27F4N7 and a molecular weight of 501.53 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 166477458
• Molecular Formula: C25H27F4N7
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
• SMILES: CN(C)CCN(C)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4c(F)cccc34)n2)cc1N
• InChI: InChI=1S/C25H27F4N7/c1-34(2)10-11-35(3)21-9-8-15(12-20(21)30)32-24-31-13-18(25(27,28)29)22(33-24)17-14-36(4)23-16(17)6-5-7-19(23)26/h5-9,12-14H,10-11,30H2,1-4H3,(H,31,32,33)
• InChIKey: UURGSNWYRQSVPI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 75.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	5.12
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (CID 166477458) is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is CN(C)CCN(C)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4c(F)cccc34)n2)cc1N.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is UURGSNWYRQSVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N7/c1-34(2)10-11-35(3)21-9-8-15(12-20(21)30)32-24-31-13-18(25(27,28)29)22(33-24)17-14-36(4)23-16(17)6-5-7-19(23)26/h5-9,12-14H,10-11,30H2,1-4H3,(H,31,32,33).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 501.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 166477458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).