tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate

C22H23FN6O2 — CID 22060994

IUPACtert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate
SMILESCC(C)(C)OC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1
InChIInChI=1S/C22H23FN6O2/c1-22(2,3)31-19(30)13-25-15-7-5-9-17(11-15)28-21-26-12-18(23)20(29-21)27-16-8-4-6-14(24)10-16/h4-13H,24H2,1-3H3,(H2,26,27,28,29)/b25-13+
InChIKeyNANVRAONBBFDJV-DHRITJCHSA-N
MW422.46 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate

tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate (PubChem CID 22060994) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate
PubChem CID22060994
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Nametert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate
SMILESCC(C)(C)OC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1
InChIInChI=1S/C22H23FN6O2/c1-22(2,3)31-19(30)13-25-15-7-5-9-17(11-15)28-21-26-12-18(23)20(29-21)27-16-8-4-6-14(24)10-16/h4-13H,24H2,1-3H3,(H2,26,27,28,29)/b25-13+
InChIKeyNANVRAONBBFDJV-DHRITJCHSA-N
XLogP4.73
TPSA114.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate?
The IUPAC name of tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate (CID 22060994) is tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate.
What is the SMILES notation for tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate?
The canonical SMILES for tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate is CC(C)(C)OC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1.
What is the InChIKey of tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate?
The InChIKey is NANVRAONBBFDJV-DHRITJCHSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-22(2,3)31-19(30)13-25-15-7-5-9-17(11-15)28-21-26-12-18(23)20(29-21)27-16-8-4-6-14(24)10-16/h4-13H,24H2,1-3H3,(H2,26,27,28,29)/b25-13+.
What are the key properties of tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate?
tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate has a molecular weight of 422.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]phenyl]iminoacetate is sourced from PubChem (CID 22060994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).