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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C41H46FN11O4 — CID 169081268

IUPAC3-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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC[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)cc1F
InChIInChI=1S/C41H46FN11O4/c1-25-23-51(16-14-27-6-9-29(10-7-27)53-17-15-36(54)48-40(53)56)18-19-52(25)30-11-13-34(43-22-30)47-35-21-33(44-24-45-35)28-8-12-31(32(42)20-28)26(2)46-37(55)38-49-39(50-57-38)41(3,4)5/h6-13,20-22,24-26H,14-19,23H2,1-5H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/t25-,26+/m0/s1
InChIKeyWCKXKIOIVQPJQO-IZZNHLLZSA-N
MW775.89 g/mol
LogP5.79
Rot. Bonds11

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-fluorophenyl]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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 169081268) 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-[(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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID169081268
Molecular FormulaC41H46FN11O4
Molecular Weight775.89 g/mol
Exact Mass775.37
IUPAC Name3-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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC[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)cc1F
InChIInChI=1S/C41H46FN11O4/c1-25-23-51(16-14-27-6-9-29(10-7-27)53-17-15-36(54)48-40(53)56)18-19-52(25)30-11-13-34(43-22-30)47-35-21-33(44-24-45-35)28-8-12-31(32(42)20-28)26(2)46-37(55)38-49-39(50-57-38)41(3,4)5/h6-13,20-22,24-26H,14-19,23H2,1-5H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/t25-,26+/m0/s1
InChIKeyWCKXKIOIVQPJQO-IZZNHLLZSA-N
XLogP5.79
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 ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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-fluorophenyl]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-[(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-fluorophenyl]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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 169081268) 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-fluorophenyl]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-fluorophenyl]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-fluorophenyl]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)cc1F.
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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WCKXKIOIVQPJQO-IZZNHLLZSA-N. The full InChI is InChI=1S/C41H46FN11O4/c1-25-23-51(16-14-27-6-9-29(10-7-27)53-17-15-36(54)48-40(53)56)18-19-52(25)30-11-13-34(43-22-30)47-35-21-33(44-24-45-35)28-8-12-31(32(42)20-28)26(2)46-37(55)38-49-39(50-57-38)41(3,4)5/h6-13,20-22,24-26H,14-19,23H2,1-5H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/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-fluorophenyl]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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 775.89 g/mol, XLogP of 5.79, 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-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 169081268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).