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

C32H26ClFN6O4S — CID 25263252

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

[(3R,5S)-5-[2-[4-[3-chloro-4-(6-fluoroquinolin-4-yl)oxyanilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263252) has the molecular formula C32H26ClFN6O4S and a molecular weight of 645.12 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[3-chloro-4-(6-fluoroquinolin-4-yl)oxyanilino]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-(6-fluoroquinolin-4-yl)oxyanilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263252
• Molecular Formula: C32H26ClFN6O4S
• Molecular Weight: 645.12 g/mol
• Exact Mass: 644.14
• IUPAC Name: [(3R,5S)-5-[2-[4-[3-chloro-4-(6-fluoroquinolin-4-yl)oxyanilino]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(Oc5ccnc6ccc(F)cc56)c(Cl)c4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C32H26ClFN6O4S/c33-25-15-21(3-6-29(25)44-28-7-8-35-26-5-1-19(34)13-24(26)28)39-31-30-27(37-18-38-31)16-23(45-30)4-2-20-14-22(17-36-20)43-32(41)40-9-11-42-12-10-40/h1,3,5-8,13,15-16,18,20,22,36H,9-12,14,17H2,(H,37,38,39)/t20-,22-/m1/s1
• InChIKey: FCKGEOQXHWZJHO-IFMALSPDSA-N
• XLogP: 6.12
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.12
LogP ≤ 5	6.12
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-(6-fluoroquinolin-4-yl)oxyanilino]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-(6-fluoroquinolin-4-yl)oxyanilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263252) is [(3R,5S)-5-[2-[4-[3-chloro-4-(6-fluoroquinolin-4-yl)oxyanilino]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-(6-fluoroquinolin-4-yl)oxyanilino]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-(6-fluoroquinolin-4-yl)oxyanilino]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(Oc5ccnc6ccc(F)cc56)c(Cl)c4)c3s2)C1)N1CCOCC1.

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

The InChIKey is FCKGEOQXHWZJHO-IFMALSPDSA-N. The full InChI is InChI=1S/C32H26ClFN6O4S/c33-25-15-21(3-6-29(25)44-28-7-8-35-26-5-1-19(34)13-24(26)28)39-31-30-27(37-18-38-31)16-23(45-30)4-2-20-14-22(17-36-20)43-32(41)40-9-11-42-12-10-40/h1,3,5-8,13,15-16,18,20,22,36H,9-12,14,17H2,(H,37,38,39)/t20-,22-/m1/s1.

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

[(3R,5S)-5-[2-[4-[3-chloro-4-(6-fluoroquinolin-4-yl)oxyanilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 645.12 g/mol, XLogP of 6.12, 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-(6-fluoroquinolin-4-yl)oxyanilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).