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

C43H50FN11O4 — CID 169081340

IUPAC3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]ethyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC[C@H]1CN(CCc2ccc(N3CCC(=O)NC3=O)c(F)c2)CCN1c1ccc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)nc1
InChIInChI=1S/C43H50FN11O4/c1-7-30-24-53(16-14-28-8-12-35(33(44)21-28)55-17-15-38(56)50-42(55)58)18-19-54(30)31-10-13-36(45-23-31)49-37-22-34(46-25-47-37)29-9-11-32(26(2)20-29)27(3)48-39(57)40-51-41(52-59-40)43(4,5)6/h8-13,20-23,25,27,30H,7,14-19,24H2,1-6H3,(H,48,57)(H,50,56,58)(H,45,46,47,49)/t27-,30+/m1/s1
InChIKeyZXUCGFSMGYJNRI-OFSOJUDTSA-N
MW803.94 g/mol
LogP6.49
Rot. Bonds12

About 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]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)-3-fluorophenyl]ethyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 169081340) has the molecular formula C43H50FN11O4 and a molecular weight of 803.94 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)-3-fluorophenyl]ethyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-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)-3-fluorophenyl]ethyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID169081340
Molecular FormulaC43H50FN11O4
Molecular Weight803.94 g/mol
Exact Mass803.40
IUPAC Name3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]ethyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC[C@H]1CN(CCc2ccc(N3CCC(=O)NC3=O)c(F)c2)CCN1c1ccc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)nc1
InChIInChI=1S/C43H50FN11O4/c1-7-30-24-53(16-14-28-8-12-35(33(44)21-28)55-17-15-38(56)50-42(55)58)18-19-54(30)31-10-13-36(45-23-31)49-37-22-34(46-25-47-37)29-9-11-32(26(2)20-29)27(3)48-39(57)40-51-41(52-59-40)43(4,5)6/h8-13,20-23,25,27,30H,7,14-19,24H2,1-6H3,(H,48,57)(H,50,56,58)(H,45,46,47,49)/t27-,30+/m1/s1
InChIKeyZXUCGFSMGYJNRI-OFSOJUDTSA-N
XLogP6.49
TPSA174.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.94
LogP ≤ 56.49
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)-3-fluorophenyl]ethyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-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)-3-fluorophenyl]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)-3-fluorophenyl]ethyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 169081340) is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]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)-3-fluorophenyl]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)-3-fluorophenyl]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)c(F)c2)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)-3-fluorophenyl]ethyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZXUCGFSMGYJNRI-OFSOJUDTSA-N. The full InChI is InChI=1S/C43H50FN11O4/c1-7-30-24-53(16-14-28-8-12-35(33(44)21-28)55-17-15-38(56)50-42(55)58)18-19-54(30)31-10-13-36(45-23-31)49-37-22-34(46-25-47-37)29-9-11-32(26(2)20-29)27(3)48-39(57)40-51-41(52-59-40)43(4,5)6/h8-13,20-23,25,27,30H,7,14-19,24H2,1-6H3,(H,48,57)(H,50,56,58)(H,45,46,47,49)/t27-,30+/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)-3-fluorophenyl]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)-3-fluorophenyl]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 803.94 g/mol, XLogP of 6.49, 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)-3-fluorophenyl]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 169081340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).