1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine

C26H25F4N7 — CID 166477442

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

1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine (PubChem CID 166477442) has the molecular formula C26H25F4N7 and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine
• PubChem CID: 166477442
• Molecular Formula: C26H25F4N7
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.21
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine
• SMILES: Cc1nc2cc(Nc3ncc(C(F)(F)F)c(-c4cn(C)c5c(F)cccc45)n3)ccc2n1CCN(C)C
• InChI: InChI=1S/C26H25F4N7/c1-15-32-21-12-16(8-9-22(21)37(15)11-10-35(2)3)33-25-31-13-19(26(28,29)30)23(34-25)18-14-36(4)24-17(18)6-5-7-20(24)27/h5-9,12-14H,10-11H2,1-4H3,(H,31,33,34)
• InChIKey: ISOWPTOSDIIZGD-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 63.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine (CID 166477442) is 1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine.

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

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine is Cc1nc2cc(Nc3ncc(C(F)(F)F)c(-c4cn(C)c5c(F)cccc45)n3)ccc2n1CCN(C)C.

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

The InChIKey is ISOWPTOSDIIZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7/c1-15-32-21-12-16(8-9-22(21)37(15)11-10-35(2)3)33-25-31-13-19(26(28,29)30)23(34-25)18-14-36(4)24-17(18)6-5-7-20(24)27/h5-9,12-14H,10-11H2,1-4H3,(H,31,33,34).

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

1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine has a molecular weight of 511.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylbenzimidazol-5-amine is sourced from PubChem (CID 166477442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).