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

C28H25ClN6O4S — CID 25263250

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

[(3R,5S)-5-[2-[4-(3-chloro-4-pyridin-2-yloxyanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263250) has the molecular formula C28H25ClN6O4S and a molecular weight of 577.07 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-(3-chloro-4-pyridin-2-yloxyanilino)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-yloxyanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263250
• Molecular Formula: C28H25ClN6O4S
• Molecular Weight: 577.07 g/mol
• Exact Mass: 576.13
• IUPAC Name: [(3R,5S)-5-[2-[4-(3-chloro-4-pyridin-2-yloxyanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• SMILES: O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Oc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C28H25ClN6O4S/c29-22-14-19(5-7-24(22)39-25-3-1-2-8-30-25)34-27-26-23(32-17-33-27)15-21(40-26)6-4-18-13-20(16-31-18)38-28(36)35-9-11-37-12-10-35/h1-3,5,7-8,14-15,17-18,20,31H,9-13,16H2,(H,32,33,34)/t18-,20-/m1/s1
• InChIKey: LJKWMYHCZOUEOQ-UYAOXDASSA-N
• XLogP: 4.83
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.07
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[2-[4-(3-chloro-4-pyridin-2-yloxyanilino)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-yloxyanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263250) is [(3R,5S)-5-[2-[4-(3-chloro-4-pyridin-2-yloxyanilino)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-yloxyanilino)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-yloxyanilino)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(Oc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1.

What is the InChIKey of [(3R,5S)-5-[2-[4-(3-chloro-4-pyridin-2-yloxyanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The InChIKey is LJKWMYHCZOUEOQ-UYAOXDASSA-N. The full InChI is InChI=1S/C28H25ClN6O4S/c29-22-14-19(5-7-24(22)39-25-3-1-2-8-30-25)34-27-26-23(32-17-33-27)15-21(40-26)6-4-18-13-20(16-31-18)38-28(36)35-9-11-37-12-10-35/h1-3,5,7-8,14-15,17-18,20,31H,9-13,16H2,(H,32,33,34)/t18-,20-/m1/s1.

What are the key properties of [(3R,5S)-5-[2-[4-(3-chloro-4-pyridin-2-yloxyanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

[(3R,5S)-5-[2-[4-(3-chloro-4-pyridin-2-yloxyanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 577.07 g/mol, XLogP of 4.83, 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-(3-chloro-4-pyridin-2-yloxyanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).