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]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C42H48FN11O4 — CID 169081341

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]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2nc(C(C)(C)C)no2)ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)c1F
InChIInChI=1S/C42H48FN11O4/c1-25-23-52(17-15-28-7-9-29(10-8-28)54-18-16-36(55)49-41(54)57)19-20-53(25)30-11-14-34(44-22-30)48-35-21-33(45-24-46-35)32-13-12-31(26(2)37(32)43)27(3)47-38(56)39-50-40(51-58-39)42(4,5)6/h7-14,21-22,24-25,27H,15-20,23H2,1-6H3,(H,47,56)(H,49,55,57)(H,44,45,46,48)/t25-,27+/m0/s1
InChIKeyHKJLLZRGVOIGSI-AHKZPQOWSA-N
MW789.92 g/mol
LogP6.10
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]-3-fluoro-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-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 169081341) has the molecular formula C42H48FN11O4 and a molecular weight of 789.92 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]-3-fluoro-2-methylphenyl]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]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID169081341
Molecular FormulaC42H48FN11O4
Molecular Weight789.92 g/mol
Exact Mass789.39
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]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2nc(C(C)(C)C)no2)ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)c1F
InChIInChI=1S/C42H48FN11O4/c1-25-23-52(17-15-28-7-9-29(10-8-28)54-18-16-36(55)49-41(54)57)19-20-53(25)30-11-14-34(44-22-30)48-35-21-33(45-24-46-35)32-13-12-31(26(2)37(32)43)27(3)47-38(56)39-50-40(51-58-39)42(4,5)6/h7-14,21-22,24-25,27H,15-20,23H2,1-6H3,(H,47,56)(H,49,55,57)(H,44,45,46,48)/t25-,27+/m0/s1
InChIKeyHKJLLZRGVOIGSI-AHKZPQOWSA-N
XLogP6.10
TPSA174.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.92
LogP ≤ 56.10
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]-3-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-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-fluoro-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-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 169081341) 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]-3-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-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-fluoro-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-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c([C@@H](C)NC(=O)c2nc(C(C)(C)C)no2)ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)c1F.
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]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is HKJLLZRGVOIGSI-AHKZPQOWSA-N. The full InChI is InChI=1S/C42H48FN11O4/c1-25-23-52(17-15-28-7-9-29(10-8-28)54-18-16-36(55)49-41(54)57)19-20-53(25)30-11-14-34(44-22-30)48-35-21-33(45-24-46-35)32-13-12-31(26(2)37(32)43)27(3)47-38(56)39-50-40(51-58-39)42(4,5)6/h7-14,21-22,24-25,27H,15-20,23H2,1-6H3,(H,47,56)(H,49,55,57)(H,44,45,46,48)/t25-,27+/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]-3-fluoro-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-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 789.92 g/mol, XLogP of 6.10, 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]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 169081341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).