tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate

C28H31FN6O4 — CID 22060986

IUPACtert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate
SMILESCC(C)(C)OC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(/N=C/C(=O)OC(C)(C)C)c3)n2)c1
InChIInChI=1S/C28H31FN6O4/c1-27(2,3)38-23(36)16-30-18-9-7-11-20(13-18)33-25-22(29)15-32-26(35-25)34-21-12-8-10-19(14-21)31-17-24(37)39-28(4,5)6/h7-17H,1-6H3,(H2,32,33,34,35)/b30-16+,31-17+
InChIKeyDAIOJETXRVXKHV-RVSCTIAXSA-N
MW534.59 g/mol
LogP6.19
Rot. Bonds8

About tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate

tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate (PubChem CID 22060986) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate
PubChem CID22060986
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Nametert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate
SMILESCC(C)(C)OC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(/N=C/C(=O)OC(C)(C)C)c3)n2)c1
InChIInChI=1S/C28H31FN6O4/c1-27(2,3)38-23(36)16-30-18-9-7-11-20(13-18)33-25-22(29)15-32-26(35-25)34-21-12-8-10-19(14-21)31-17-24(37)39-28(4,5)6/h7-17H,1-6H3,(H2,32,33,34,35)/b30-16+,31-17+
InChIKeyDAIOJETXRVXKHV-RVSCTIAXSA-N
XLogP6.19
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate?
The IUPAC name of tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate (CID 22060986) is tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate.
What is the SMILES notation for tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate?
The canonical SMILES for tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate is CC(C)(C)OC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(/N=C/C(=O)OC(C)(C)C)c3)n2)c1.
What is the InChIKey of tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate?
The InChIKey is DAIOJETXRVXKHV-RVSCTIAXSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-27(2,3)38-23(36)16-30-18-9-7-11-20(13-18)33-25-22(29)15-32-26(35-25)34-21-12-8-10-19(14-21)31-17-24(37)39-28(4,5)6/h7-17H,1-6H3,(H2,32,33,34,35)/b30-16+,31-17+.
What are the key properties of tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate?
tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate has a molecular weight of 534.59 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[5-fluoro-2-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]amino]anilino]pyrimidin-4-yl]amino]phenyl]iminoacetate is sourced from PubChem (CID 22060986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).