[(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

C28H26N6O3S2 — CID 25263255

IUPAC[(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
SMILESO=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Sc5ccccn5)cc4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C28H26N6O3S2/c35-28(34-11-13-36-14-12-34)37-21-15-20(30-17-21)6-9-23-16-24-26(39-23)27(32-18-31-24)33-19-4-7-22(8-5-19)38-25-3-1-2-10-29-25/h1-5,7-8,10,16,18,20-21,30H,11-15,17H2,(H,31,32,33)/t20-,21-/m1/s1
InChIKeyWCDMWNJUWOHGEY-NHCUHLMSSA-N
MW558.69 g/mol
LogP4.53
Rot. Bonds5

About [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

[(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263255) has the molecular formula C28H26N6O3S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
PubChem CID25263255
Molecular FormulaC28H26N6O3S2
Molecular Weight558.69 g/mol
Exact Mass558.15
IUPAC Name[(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
SMILESO=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Sc5ccccn5)cc4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C28H26N6O3S2/c35-28(34-11-13-36-14-12-34)37-21-15-20(30-17-21)6-9-23-16-24-26(39-23)27(32-18-31-24)33-19-4-7-22(8-5-19)38-25-3-1-2-10-29-25/h1-5,7-8,10,16,18,20-21,30H,11-15,17H2,(H,31,32,33)/t20-,21-/m1/s1
InChIKeyWCDMWNJUWOHGEY-NHCUHLMSSA-N
XLogP4.53
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-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 [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The IUPAC name of [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263255) is [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The canonical SMILES for [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Sc5ccccn5)cc4)c3s2)C1)N1CCOCC1.
What is the InChIKey of [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The InChIKey is WCDMWNJUWOHGEY-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H26N6O3S2/c35-28(34-11-13-36-14-12-34)37-21-15-20(30-17-21)6-9-23-16-24-26(39-23)27(32-18-31-24)33-19-4-7-22(8-5-19)38-25-3-1-2-10-29-25/h1-5,7-8,10,16,18,20-21,30H,11-15,17H2,(H,31,32,33)/t20-,21-/m1/s1.
What are the key properties of [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
[(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 558.69 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[2-[4-(4-pyridin-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).