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

C43H51N11O4 — CID 169081318

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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 169081318) has the molecular formula C43H51N11O4 and a molecular weight of 785.95 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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 169081318
• Molecular Formula: C43H51N11O4
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.41
• 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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC[C@H]1CN(CCc2ccc(N3CCC(=O)NC3=O)cc2)CCN1c1ccc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)nc1
• InChI: InChI=1S/C43H51N11O4/c1-7-31-25-52(18-16-29-8-11-32(12-9-29)54-19-17-38(55)49-42(54)57)20-21-53(31)33-13-15-36(44-24-33)48-37-23-35(45-26-46-37)30-10-14-34(27(2)22-30)28(3)47-39(56)40-50-41(51-58-40)43(4,5)6/h8-15,22-24,26,28,31H,7,16-21,25H2,1-6H3,(H,47,56)(H,49,55,57)(H,44,45,46,48)/t28-,31+/m1/s1
• InChIKey: HJKHARHYGJCYLQ-MVSFAKPFSA-N
• XLogP: 6.35
• TPSA: 174.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	6.35
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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 169081318) 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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is CC[C@H]1CN(CCc2ccc(N3CCC(=O)NC3=O)cc2)CCN1c1ccc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)nc1.

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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is HJKHARHYGJCYLQ-MVSFAKPFSA-N. The full InChI is InChI=1S/C43H51N11O4/c1-7-31-25-52(18-16-29-8-11-32(12-9-29)54-19-17-38(55)49-42(54)57)20-21-53(31)33-13-15-36(44-24-33)48-37-23-35(45-26-46-37)30-10-14-34(27(2)22-30)28(3)47-39(56)40-50-41(51-58-40)43(4,5)6/h8-15,22-24,26,28,31H,7,16-21,25H2,1-6H3,(H,47,56)(H,49,55,57)(H,44,45,46,48)/t28-,31+/m1/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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 785.95 g/mol, XLogP of 6.35, 12 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-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 169081318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).