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

C31H29F3N8O — CID 127040560

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

N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127040560) has the molecular formula C31H29F3N8O and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
• PubChem CID: 127040560
• Molecular Formula: C31H29F3N8O
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.24
• IUPAC Name: N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
• SMILES: Cc1ccc(-c2nnc(-c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C31H29F3N8O/c1-20-5-6-22(17-27(20)38-30-36-11-9-26(37-30)23-4-3-10-35-18-23)29-40-39-28(43-29)21-7-8-24(25(16-21)31(32,33)34)19-42-14-12-41(2)13-15-42/h3-11,16-18H,12-15,19H2,1-2H3,(H,36,37,38)
• InChIKey: WJZXVRKQMXESIV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 96.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127040560) is N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.

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

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

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

The InChIKey is WJZXVRKQMXESIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O/c1-20-5-6-22(17-27(20)38-30-36-11-9-26(37-30)23-4-3-10-35-18-23)29-40-39-28(43-29)21-7-8-24(25(16-21)31(32,33)34)19-42-14-12-41(2)13-15-42/h3-11,16-18H,12-15,19H2,1-2H3,(H,36,37,38).

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

N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 586.62 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127040560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).