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

C29H27ClN6O4S — CID 25263246

IUPAC[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]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(OCc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C29H27ClN6O4S/c30-24-14-20(5-7-26(24)39-17-21-3-1-2-8-31-21)35-28-27-25(33-18-34-28)15-23(41-27)6-4-19-13-22(16-32-19)40-29(37)36-9-11-38-12-10-36/h1-3,5,7-8,14-15,18-19,22,32H,9-13,16-17H2,(H,33,34,35)/t19-,22-/m1/s1
InChIKeyWFTNHECJAZFTJB-DENIHFKCSA-N
MW591.09 g/mol
LogP4.61
Rot. Bonds6

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

[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263246) has the molecular formula C29H27ClN6O4S and a molecular weight of 591.09 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
PubChem CID25263246
Molecular FormulaC29H27ClN6O4S
Molecular Weight591.09 g/mol
Exact Mass590.15
IUPAC Name[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]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(OCc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C29H27ClN6O4S/c30-24-14-20(5-7-26(24)39-17-21-3-1-2-8-31-21)35-28-27-25(33-18-34-28)15-23(41-27)6-4-19-13-22(16-32-19)40-29(37)36-9-11-38-12-10-36/h1-3,5,7-8,14-15,18-19,22,32H,9-13,16-17H2,(H,33,34,35)/t19-,22-/m1/s1
InChIKeyWFTNHECJAZFTJB-DENIHFKCSA-N
XLogP4.61
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.09
LogP ≤ 54.61
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-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]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-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The IUPAC name of [(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263246) is [(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]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-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The canonical SMILES for [(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]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(OCc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1.
What is the InChIKey of [(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The InChIKey is WFTNHECJAZFTJB-DENIHFKCSA-N. The full InChI is InChI=1S/C29H27ClN6O4S/c30-24-14-20(5-7-26(24)39-17-21-3-1-2-8-31-21)35-28-27-25(33-18-34-28)15-23(41-27)6-4-19-13-22(16-32-19)40-29(37)36-9-11-38-12-10-36/h1-3,5,7-8,14-15,18-19,22,32H,9-13,16-17H2,(H,33,34,35)/t19-,22-/m1/s1.
What are the key properties of [(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 591.09 g/mol, XLogP of 4.61, 6 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-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).