3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C42H46F3N11O4 — CID 169081282

About 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 169081282) has the molecular formula C42H46F3N11O4 and a molecular weight of 825.90 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 169081282
• Molecular Formula: C42H46F3N11O4
• Molecular Weight: 825.90 g/mol
• Exact Mass: 825.37
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)cc1C(F)(F)F
• InChI: InChI=1S/C42H46F3N11O4/c1-25-23-54(16-14-27-6-9-29(10-7-27)56-17-15-36(57)51-40(56)59)18-19-55(25)30-11-13-34(46-22-30)50-35-21-33(47-24-48-35)28-8-12-31(32(20-28)42(43,44)45)26(2)49-37(58)38-52-39(53-60-38)41(3,4)5/h6-13,20-22,24-26H,14-19,23H2,1-5H3,(H,49,58)(H,51,57,59)(H,46,47,48,50)/t25-,26+/m0/s1
• InChIKey: FBCKBVQQCMIWBW-IZZNHLLZSA-N
• XLogP: 6.67
• TPSA: 174.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.90
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 169081282) is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)cc1C(F)(F)F.

What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is FBCKBVQQCMIWBW-IZZNHLLZSA-N. The full InChI is InChI=1S/C42H46F3N11O4/c1-25-23-54(16-14-27-6-9-29(10-7-27)56-17-15-36(57)51-40(56)59)18-19-55(25)30-11-13-34(46-22-30)50-35-21-33(47-24-48-35)28-8-12-31(32(20-28)42(43,44)45)26(2)49-37(58)38-52-39(53-60-38)41(3,4)5/h6-13,20-22,24-26H,14-19,23H2,1-5H3,(H,49,58)(H,51,57,59)(H,46,47,48,50)/t25-,26+/m0/s1.

What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 825.90 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 169081282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).