ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide

C20H27N5O3S — CID 143487420

IUPACethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide
SMILESC=C/C(=C\C=C(/C)N/C=N/c1c(C=O)sc2ncnc(NCCO)c12)OC.CC
InChIInChI=1S/C18H21N5O3S.C2H6/c1-4-13(26-3)6-5-12(2)20-10-21-16-14(9-25)27-18-15(16)17(19-7-8-24)22-11-23-18;1-2/h4-6,9-11,24H,1,7-8H2,2-3H3,(H,20,21)(H,19,22,23);1-2H3/b12-5+,13-6+;
InChIKeyIGJDWEPACZHTSU-KSQBZTCJSA-N
MW417.54 g/mol
LogP3.80
Rot. Bonds10

About ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide

ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide (PubChem CID 143487420) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide.

Molecular Properties

Compound Nameethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide
PubChem CID143487420
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Nameethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide
SMILESC=C/C(=C\C=C(/C)N/C=N/c1c(C=O)sc2ncnc(NCCO)c12)OC.CC
InChIInChI=1S/C18H21N5O3S.C2H6/c1-4-13(26-3)6-5-12(2)20-10-21-16-14(9-25)27-18-15(16)17(19-7-8-24)22-11-23-18;1-2/h4-6,9-11,24H,1,7-8H2,2-3H3,(H,20,21)(H,19,22,23);1-2H3/b12-5+,13-6+;
InChIKeyIGJDWEPACZHTSU-KSQBZTCJSA-N
XLogP3.80
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide 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

N'-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(E)-pent-2-en-2-yl]methanimidamide
CID 143487867
N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide
CID 143487569
N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide
CID 143160375
methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849922
ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2239208
2-[2-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 28850591
N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane
CID 143159809
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 724915
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
1-[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-ol
CID 104594374
3-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28842493
2-[2-[[6-methyl-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 28852653

Frequently Asked Questions

What is the IUPAC name of ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide?
The IUPAC name of ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide (CID 143487420) is ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide.
What is the SMILES notation for ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide?
The canonical SMILES for ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide is C=C/C(=C\C=C(/C)N/C=N/c1c(C=O)sc2ncnc(NCCO)c12)OC.CC.
What is the InChIKey of ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide?
The InChIKey is IGJDWEPACZHTSU-KSQBZTCJSA-N. The full InChI is InChI=1S/C18H21N5O3S.C2H6/c1-4-13(26-3)6-5-12(2)20-10-21-16-14(9-25)27-18-15(16)17(19-7-8-24)22-11-23-18;1-2/h4-6,9-11,24H,1,7-8H2,2-3H3,(H,20,21)(H,19,22,23);1-2H3/b12-5+,13-6+;.
What are the key properties of ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide?
ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide has a molecular weight of 417.54 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide is sourced from PubChem (CID 143487420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).