5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C25H22BrF3N6 — CID 11642396

About 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 11642396) has the molecular formula C25H22BrF3N6 and a molecular weight of 543.39 g/mol. Its IUPAC name is 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 11642396
• Molecular Formula: C25H22BrF3N6
• Molecular Weight: 543.39 g/mol
• Exact Mass: 542.10
• IUPAC Name: 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: FC(F)(F)c1ccccc1CNc1nc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)ncc1Br
• InChI: InChI=1S/C25H22BrF3N6/c26-21-14-33-24(35-23(21)32-12-16-3-1-2-4-20(16)25(27,28)29)34-17-5-6-22-18(11-17)19(13-31-22)15-7-9-30-10-8-15/h1-7,11,13-14,30-31H,8-10,12H2,(H2,32,33,34,35)
• InChIKey: RWOGCADEACRWFT-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 77.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.39
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 11642396) is 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is FC(F)(F)c1ccccc1CNc1nc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)ncc1Br.

What is the InChIKey of 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is RWOGCADEACRWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N6/c26-21-14-33-24(35-23(21)32-12-16-3-1-2-4-20(16)25(27,28)29)34-17-5-6-22-18(11-17)19(13-31-22)15-7-9-30-10-8-15/h1-7,11,13-14,30-31H,8-10,12H2,(H2,32,33,34,35).

What are the key properties of 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?

5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 543.39 g/mol, XLogP of 6.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11642396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).