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

C41H45N11O4 — CID 176548935

About 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-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-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 176548935) has the molecular formula C41H45N11O4 and a molecular weight of 755.88 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-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-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 176548935
• Molecular Formula: C41H45N11O4
• Molecular Weight: 755.88 g/mol
• Exact Mass: 755.37
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(-n6ccc(=O)[nH]c6=O)cc5)CC4)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C41H45N11O4/c1-26-22-29(8-12-32(26)27(2)45-37(54)38-48-39(49-56-38)41(3,4)5)33-23-35(44-25-43-33)46-34-13-11-31(24-42-34)51-20-18-50(19-21-51)16-14-28-6-9-30(10-7-28)52-17-15-36(53)47-40(52)55/h6-13,15,17,22-25,27H,14,16,18-21H2,1-5H3,(H,45,54)(H,47,53,55)(H,42,43,44,46)/t27-/m1/s1
• InChIKey: VXSBWVICBPIOTG-HHHXNRCGSA-N
• XLogP: 4.97
• TPSA: 180.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.88
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-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-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 176548935) is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-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-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-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-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(-n6ccc(=O)[nH]c6=O)cc5)CC4)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is VXSBWVICBPIOTG-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H45N11O4/c1-26-22-29(8-12-32(26)27(2)45-37(54)38-48-39(49-56-38)41(3,4)5)33-23-35(44-25-43-33)46-34-13-11-31(24-42-34)51-20-18-50(19-21-51)16-14-28-6-9-30(10-7-28)52-17-15-36(53)47-40(52)55/h6-13,15,17,22-25,27H,14,16,18-21H2,1-5H3,(H,45,54)(H,47,53,55)(H,42,43,44,46)/t27-/m1/s1.

What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-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-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 755.88 g/mol, XLogP of 4.97, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 176548935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).