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

C32H30FN7O3S — CID 25263260

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

[(3R,5S)-5-[2-[4-[[1-[1-(3-fluorophenyl)ethyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263260) has the molecular formula C32H30FN7O3S and a molecular weight of 611.70 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[[1-[1-(3-fluorophenyl)ethyl]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-[1-(3-fluorophenyl)ethyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263260
• Molecular Formula: C32H30FN7O3S
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.21
• IUPAC Name: [(3R,5S)-5-[2-[4-[[1-[1-(3-fluorophenyl)ethyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• SMILES: CC(c1cccc(F)c1)n1ncc2cc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)CN5)sc34)ccc21
• InChI: InChI=1S/C32H30FN7O3S/c1-20(21-3-2-4-23(33)13-21)40-29-8-6-25(14-22(29)17-37-40)38-31-30-28(35-19-36-31)16-27(44-30)7-5-24-15-26(18-34-24)43-32(41)39-9-11-42-12-10-39/h2-4,6,8,13-14,16-17,19-20,24,26,34H,9-12,15,18H2,1H3,(H,35,36,38)/t20?,24-,26-/m1/s1
• InChIKey: OMNUQQMMTVDCHE-JYHRCJKBSA-N
• XLogP: 5.08
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	5.08
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-[1-(3-fluorophenyl)ethyl]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-[1-(3-fluorophenyl)ethyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263260) is [(3R,5S)-5-[2-[4-[[1-[1-(3-fluorophenyl)ethyl]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-[1-(3-fluorophenyl)ethyl]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-[1-(3-fluorophenyl)ethyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is CC(c1cccc(F)c1)n1ncc2cc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)CN5)sc34)ccc21.

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

The InChIKey is OMNUQQMMTVDCHE-JYHRCJKBSA-N. The full InChI is InChI=1S/C32H30FN7O3S/c1-20(21-3-2-4-23(33)13-21)40-29-8-6-25(14-22(29)17-37-40)38-31-30-28(35-19-36-31)16-27(44-30)7-5-24-15-26(18-34-24)43-32(41)39-9-11-42-12-10-39/h2-4,6,8,13-14,16-17,19-20,24,26,34H,9-12,15,18H2,1H3,(H,35,36,38)/t20?,24-,26-/m1/s1.

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

[(3R,5S)-5-[2-[4-[[1-[1-(3-fluorophenyl)ethyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 5.08, 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-[1-(3-fluorophenyl)ethyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).