tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate

C17H19N3O3 — CID 5236789

IUPACtert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccnc2)C(C#N)=C(N)O1
InChIInChI=1S/C17H19N3O3/c1-10-13(16(21)23-17(2,3)4)14(11-6-5-7-20-9-11)12(8-18)15(19)22-10/h5-7,9,14H,19H2,1-4H3
InChIKeyVRKJKXUCJPAOAB-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate

tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate (PubChem CID 5236789) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
PubChem CID5236789
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nametert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccnc2)C(C#N)=C(N)O1
InChIInChI=1S/C17H19N3O3/c1-10-13(16(21)23-17(2,3)4)14(11-6-5-7-20-9-11)12(8-18)15(19)22-10/h5-7,9,14H,19H2,1-4H3
InChIKeyVRKJKXUCJPAOAB-UHFFFAOYSA-N
XLogP2.50
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565
tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3154859
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
(4S)-2-amino-6-tert-butyl-4-pyridin-3-yl-4H-pyran-3,5-dicarbonitrile
CID 703560
methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 7327444
ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 3241678
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
methyl (4R)-2-amino-5-cyano-6-(methoxymethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 902354
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate
CID 169392609
3-O-ethyl 5-O-methyl (4R)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679375
3-O-ethyl 5-O-methyl (4S)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679376
benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 690026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The IUPAC name of tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate (CID 5236789) is tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The canonical SMILES for tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2cccnc2)C(C#N)=C(N)O1.
What is the InChIKey of tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The InChIKey is VRKJKXUCJPAOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-10-13(16(21)23-17(2,3)4)14(11-6-5-7-20-9-11)12(8-18)15(19)22-10/h5-7,9,14H,19H2,1-4H3.
What are the key properties of tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate?
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 5236789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).