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

C31H28FN7O3S — CID 25263258

About [(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-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)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263258) has the molecular formula C31H28FN7O3S and a molecular weight of 597.68 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-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)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263258
• Molecular Formula: C31H28FN7O3S
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.20
• IUPAC Name: [(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-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(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C31H28FN7O3S/c32-22-3-1-2-20(12-22)18-39-28-7-5-24(13-21(28)16-36-39)37-30-29-27(34-19-35-30)15-26(43-29)6-4-23-14-25(17-33-23)42-31(40)38-8-10-41-11-9-38/h1-3,5,7,12-13,15-16,19,23,25,33H,8-11,14,17-18H2,(H,34,35,37)/t23-,25-/m1/s1
• InChIKey: LRLNQABHVFTDEO-ILBGXUMGSA-N
• XLogP: 4.52
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	4.52
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-[[1-[(3-fluorophenyl)methyl]indazol-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)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263258) is [(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-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)methyl]indazol-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)methyl]indazol-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(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCOCC1.

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

The InChIKey is LRLNQABHVFTDEO-ILBGXUMGSA-N. The full InChI is InChI=1S/C31H28FN7O3S/c32-22-3-1-2-20(12-22)18-39-28-7-5-24(13-21(28)16-36-39)37-30-29-27(34-19-35-30)15-26(43-29)6-4-23-14-25(17-33-23)42-31(40)38-8-10-41-11-9-38/h1-3,5,7,12-13,15-16,19,23,25,33H,8-11,14,17-18H2,(H,34,35,37)/t23-,25-/m1/s1.

What are the key properties of [(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-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)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 597.68 g/mol, XLogP of 4.52, 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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).