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

C41H46FN11O4 — CID 169081330

IUPAC3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)CC4)cn3)ncn2)c(F)cc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C41H46FN11O4/c1-25-20-31(32(42)21-30(25)26(2)46-37(55)38-49-39(50-57-38)41(3,4)5)33-22-35(45-24-44-33)47-34-11-10-29(23-43-34)52-18-16-51(17-19-52)14-12-27-6-8-28(9-7-27)53-15-13-36(54)48-40(53)56/h6-11,20-24,26H,12-19H2,1-5H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/t26-/m1/s1
InChIKeyVCYKHFWTVADJIM-AREMUKBSSA-N
MW775.89 g/mol
LogP5.71
Rot. Bonds11

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

3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 169081330) has the molecular formula C41H46FN11O4 and a molecular weight of 775.89 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID169081330
Molecular FormulaC41H46FN11O4
Molecular Weight775.89 g/mol
Exact Mass775.37
IUPAC Name3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)CC4)cn3)ncn2)c(F)cc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C41H46FN11O4/c1-25-20-31(32(42)21-30(25)26(2)46-37(55)38-49-39(50-57-38)41(3,4)5)33-22-35(45-24-44-33)47-34-11-10-29(23-43-34)52-18-16-51(17-19-52)14-12-27-6-8-28(9-7-27)53-15-13-36(54)48-40(53)56/h6-11,20-24,26H,12-19H2,1-5H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/t26-/m1/s1
InChIKeyVCYKHFWTVADJIM-AREMUKBSSA-N
XLogP5.71
TPSA174.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.89
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-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-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 169081330) is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-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-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-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-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)CC4)cn3)ncn2)c(F)cc1[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-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VCYKHFWTVADJIM-AREMUKBSSA-N. The full InChI is InChI=1S/C41H46FN11O4/c1-25-20-31(32(42)21-30(25)26(2)46-37(55)38-49-39(50-57-38)41(3,4)5)33-22-35(45-24-44-33)47-34-11-10-29(23-43-34)52-18-16-51(17-19-52)14-12-27-6-8-28(9-7-27)53-15-13-36(54)48-40(53)56/h6-11,20-24,26H,12-19H2,1-5H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/t26-/m1/s1.
What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 775.89 g/mol, XLogP of 5.71, 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-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 169081330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).