4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C26H35F4N7O2 — CID 155269630

IUPAC4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCCc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C26H35F4N7O2/c1-3-18-14-22(36-11-9-35(2)10-12-36)20(27)15-21(18)33-25-32-16-19(26(28,29)30)24(34-25)31-6-4-7-37-8-5-13-39-17-23(37)38/h14-16H,3-13,17H2,1-2H3,(H2,31,32,33,34)
InChIKeyZJNLOQLSMMQJCA-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.74
Rot. Bonds9

About 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155269630) has the molecular formula C26H35F4N7O2 and a molecular weight of 553.61 g/mol. Its IUPAC name is 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID155269630
Molecular FormulaC26H35F4N7O2
Molecular Weight553.61 g/mol
Exact Mass553.28
IUPAC Name4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCCc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C26H35F4N7O2/c1-3-18-14-22(36-11-9-35(2)10-12-36)20(27)15-21(18)33-25-32-16-19(26(28,29)30)24(34-25)31-6-4-7-37-8-5-13-39-17-23(37)38/h14-16H,3-13,17H2,1-2H3,(H2,31,32,33,34)
InChIKeyZJNLOQLSMMQJCA-UHFFFAOYSA-N
XLogP3.74
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155269630) is 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CCc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.
What is the InChIKey of 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is ZJNLOQLSMMQJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F4N7O2/c1-3-18-14-22(36-11-9-35(2)10-12-36)20(27)15-21(18)33-25-32-16-19(26(28,29)30)24(34-25)31-6-4-7-37-8-5-13-39-17-23(37)38/h14-16H,3-13,17H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 553.61 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155269630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).