ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate

C29H35BrN4O6S — CID 90484610

IUPACethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate
SMILESCCO.CCO.CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)OC(N)=C(C#N)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C25H23BrN4O4S.2C2H6O/c1-5-33-25(31)22-20(12-35-24-16(10-27)13(2)8-14(3)30-24)34-23(29)17(11-28)21(22)15-6-7-19(32-4)18(26)9-15;2*1-2-3/h6-9,21H,5,12,29H2,1-4H3;2*3H,2H2,1H3
InChIKeyAAMZRNLRVDAJIT-UHFFFAOYSA-N
MW647.59 g/mol
LogP4.76
Rot. Bonds7

About ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate

ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate (PubChem CID 90484610) has the molecular formula C29H35BrN4O6S and a molecular weight of 647.59 g/mol. Its IUPAC name is ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate
PubChem CID90484610
Molecular FormulaC29H35BrN4O6S
Molecular Weight647.59 g/mol
Exact Mass646.15
IUPAC Nameethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate
SMILESCCO.CCO.CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)OC(N)=C(C#N)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C25H23BrN4O4S.2C2H6O/c1-5-33-25(31)22-20(12-35-24-16(10-27)13(2)8-14(3)30-24)34-23(29)17(11-28)21(22)15-6-7-19(32-4)18(26)9-15;2*1-2-3/h6-9,21H,5,12,29H2,1-4H3;2*3H,2H2,1H3
InChIKeyAAMZRNLRVDAJIT-UHFFFAOYSA-N
XLogP4.76
TPSA171.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.59
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-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

ethyl (4S)-6-amino-2-[[5-[[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-3-ethoxycarbonyl-4H-pyran-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-cyano-4-(3,4-dimethoxyphenyl)-4H-pyran-3-carboxylate
CID 99653540
ethyl (4R)-6-amino-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 1238355
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
(4S)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610818
ethyl 6-amino-2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 6615819
ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 3457954
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177
ethyl (4R)-6-amino-4-(2-chlorophenyl)-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 1243848

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate (CID 90484610) is ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate is CCO.CCO.CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)OC(N)=C(C#N)C1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate?
The InChIKey is AAMZRNLRVDAJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O4S.2C2H6O/c1-5-33-25(31)22-20(12-35-24-16(10-27)13(2)8-14(3)30-24)34-23(29)17(11-28)21(22)15-6-7-19(32-4)18(26)9-15;2*1-2-3/h6-9,21H,5,12,29H2,1-4H3;2*3H,2H2,1H3.
What are the key properties of ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate?
ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate has a molecular weight of 647.59 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 90484610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).