ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C22H28BN3O5 — CID 169392325

IUPACethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N
InChIInChI=1S/C22H28BN3O5/c1-7-28-20(27)17-12(2)29-19(26)15(11-24)18(17)14-10-13(8-9-16(14)25)23-30-21(3,4)22(5,6)31-23/h8-10,18H,7,25-26H2,1-6H3
InChIKeyZSZIUAPETDWWKK-UHFFFAOYSA-N
MW425.29 g/mol
LogP2.21
Rot. Bonds4

About ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392325) has the molecular formula C22H28BN3O5 and a molecular weight of 425.29 g/mol. Its IUPAC name is ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392325
Molecular FormulaC22H28BN3O5
Molecular Weight425.29 g/mol
Exact Mass425.21
IUPAC Nameethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N
InChIInChI=1S/C22H28BN3O5/c1-7-28-20(27)17-12(2)29-19(26)15(11-24)18(17)14-10-13(8-9-16(14)25)23-30-21(3,4)22(5,6)31-23/h8-10,18H,7,25-26H2,1-6H3
InChIKeyZSZIUAPETDWWKK-UHFFFAOYSA-N
XLogP2.21
TPSA129.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 6958732
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391099
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392445
ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391321

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169392325) is ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N.
What is the InChIKey of ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is ZSZIUAPETDWWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BN3O5/c1-7-28-20(27)17-12(2)29-19(26)15(11-24)18(17)14-10-13(8-9-16(14)25)23-30-21(3,4)22(5,6)31-23/h8-10,18H,7,25-26H2,1-6H3.
What are the key properties of ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 425.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).