ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate

C17H18N6O2S — CID 144695783

IUPACethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate
SMILES[H]/N=C/c1cc(Nc2ncnc3sc(CCC(=O)OCC)nc23)ccc1N
InChIInChI=1S/C17H18N6O2S/c1-2-25-14(24)6-5-13-23-15-16(20-9-21-17(15)26-13)22-11-3-4-12(19)10(7-11)8-18/h3-4,7-9,18H,2,5-6,19H2,1H3,(H,20,21,22)/b18-8+
InChIKeyZMUBLMZVXUXXLL-QGMBQPNBSA-N
MW370.44 g/mol
LogP2.91
Rot. Bonds7

About ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate

ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate (PubChem CID 144695783) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate
PubChem CID144695783
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Nameethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate
SMILES[H]/N=C/c1cc(Nc2ncnc3sc(CCC(=O)OCC)nc23)ccc1N
InChIInChI=1S/C17H18N6O2S/c1-2-25-14(24)6-5-13-23-15-16(20-9-21-17(15)26-13)22-11-3-4-12(19)10(7-11)8-18/h3-4,7-9,18H,2,5-6,19H2,1H3,(H,20,21,22)/b18-8+
InChIKeyZMUBLMZVXUXXLL-QGMBQPNBSA-N
XLogP2.91
TPSA126.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[7-(1H-indazol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate
CID 90390921
ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid
CID 158521338
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696
methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 143557169
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 144595038
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 144695769
ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate
CID 143847601
2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 123459510
4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide
CID 163851251
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
2-methanimidoyl-4-N-[11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 144966810

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate?
The IUPAC name of ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate (CID 144695783) is ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate is [H]/N=C/c1cc(Nc2ncnc3sc(CCC(=O)OCC)nc23)ccc1N.
What is the InChIKey of ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate?
The InChIKey is ZMUBLMZVXUXXLL-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-2-25-14(24)6-5-13-23-15-16(20-9-21-17(15)26-13)22-11-3-4-12(19)10(7-11)8-18/h3-4,7-9,18H,2,5-6,19H2,1H3,(H,20,21,22)/b18-8+.
What are the key properties of ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate?
ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate has a molecular weight of 370.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate is sourced from PubChem (CID 144695783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).