N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

C32H32F3N9O — CID 127042113

About N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127042113) has the molecular formula C32H32F3N9O and a molecular weight of 615.66 g/mol. Its IUPAC name is N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
• PubChem CID: 127042113
• Molecular Formula: C32H32F3N9O
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.27
• IUPAC Name: N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
• SMILES: Cc1ccc(-c2nnc(-c3ccc(CN4CCN(CCN)CC4)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C32H32F3N9O/c1-21-4-5-23(18-28(21)40-31-38-11-8-27(39-31)24-3-2-10-37-19-24)30-42-41-29(45-30)22-6-7-25(26(17-22)32(33,34)35)20-44-15-13-43(12-9-36)14-16-44/h2-8,10-11,17-19H,9,12-16,20,36H2,1H3,(H,38,39,40)
• InChIKey: ZCECJELGEOTJQW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 122.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?

The IUPAC name of N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127042113) is N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

What is the SMILES notation for N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?

The canonical SMILES for N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2nnc(-c3ccc(CN4CCN(CCN)CC4)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?

The InChIKey is ZCECJELGEOTJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O/c1-21-4-5-23(18-28(21)40-31-38-11-8-27(39-31)24-3-2-10-37-19-24)30-42-41-29(45-30)22-6-7-25(26(17-22)32(33,34)35)20-44-15-13-43(12-9-36)14-16-44/h2-8,10-11,17-19H,9,12-16,20,36H2,1H3,(H,38,39,40).

What are the key properties of N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?

N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 615.66 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127042113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).