[(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

C30H26FN7O5S2 — CID 25263261

About [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

[(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263261) has the molecular formula C30H26FN7O5S2 and a molecular weight of 647.71 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263261
• Molecular Formula: C30H26FN7O5S2
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.14
• IUPAC Name: [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]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(Nc4ccc5c(cnn5S(=O)(=O)c5cccc(F)c5)c4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C30H26FN7O5S2/c31-20-2-1-3-25(13-20)45(40,41)38-27-7-5-22(12-19(27)16-35-38)36-29-28-26(33-18-34-29)15-24(44-28)6-4-21-14-23(17-32-21)43-30(39)37-8-10-42-11-9-37/h1-3,5,7,12-13,15-16,18,21,23,32H,8-11,14,17H2,(H,33,34,36)/t21-,23-/m1/s1
• InChIKey: DNGKMKTZKCGWMO-FYYLOGMGSA-N
• XLogP: 3.71
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The IUPAC name of [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263261) is [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]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-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The canonical SMILES for [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]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(Nc4ccc5c(cnn5S(=O)(=O)c5cccc(F)c5)c4)c3s2)C1)N1CCOCC1.

What is the InChIKey of [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The InChIKey is DNGKMKTZKCGWMO-FYYLOGMGSA-N. The full InChI is InChI=1S/C30H26FN7O5S2/c31-20-2-1-3-25(13-20)45(40,41)38-27-7-5-22(12-19(27)16-35-38)36-29-28-26(33-18-34-29)15-24(44-28)6-4-21-14-23(17-32-21)43-30(39)37-8-10-42-11-9-37/h1-3,5,7,12-13,15-16,18,21,23,32H,8-11,14,17H2,(H,33,34,36)/t21-,23-/m1/s1.

What are the key properties of [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

[(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 647.71 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[2-[4-[[1-(3-fluorophenyl)sulfonylindazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).