ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate

C23H26N6O4S — CID 67429893

IUPACethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate
SMILESCCOC(=O)N1CC(Oc2ccnc(Nc3cc(N)cc(-c4cnc(C5(O)CCC5)s4)c3)n2)C1
InChIInChI=1S/C23H26N6O4S/c1-2-32-22(30)29-12-17(13-29)33-19-4-7-25-21(28-19)27-16-9-14(8-15(24)10-16)18-11-26-20(34-18)23(31)5-3-6-23/h4,7-11,17,31H,2-3,5-6,12-13,24H2,1H3,(H,25,27,28)
InChIKeyILGVNEDVBKPNJP-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.52
Rot. Bonds7

About ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate

ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate (PubChem CID 67429893) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate
PubChem CID67429893
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Nameethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate
SMILESCCOC(=O)N1CC(Oc2ccnc(Nc3cc(N)cc(-c4cnc(C5(O)CCC5)s4)c3)n2)C1
InChIInChI=1S/C23H26N6O4S/c1-2-32-22(30)29-12-17(13-29)33-19-4-7-25-21(28-19)27-16-9-14(8-15(24)10-16)18-11-26-20(34-18)23(31)5-3-6-23/h4,7-11,17,31H,2-3,5-6,12-13,24H2,1H3,(H,25,27,28)
InChIKeyILGVNEDVBKPNJP-UHFFFAOYSA-N
XLogP3.52
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate?
The IUPAC name of ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate (CID 67429893) is ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate is CCOC(=O)N1CC(Oc2ccnc(Nc3cc(N)cc(-c4cnc(C5(O)CCC5)s4)c3)n2)C1.
What is the InChIKey of ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate?
The InChIKey is ILGVNEDVBKPNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-2-32-22(30)29-12-17(13-29)33-19-4-7-25-21(28-19)27-16-9-14(8-15(24)10-16)18-11-26-20(34-18)23(31)5-3-6-23/h4,7-11,17,31H,2-3,5-6,12-13,24H2,1H3,(H,25,27,28).
What are the key properties of ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate?
ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate has a molecular weight of 482.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 67429893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).