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

C31H28FN7O2S — CID 44528733

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

[(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate (PubChem CID 44528733) has the molecular formula C31H28FN7O2S and a molecular weight of 581.68 g/mol. Its IUPAC name is [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate
• PubChem CID: 44528733
• Molecular Formula: C31H28FN7O2S
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.20
• IUPAC Name: [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate
• SMILES: O=C(O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCCC1
• InChI: InChI=1S/C31H28FN7O2S/c32-22-5-3-4-20(12-22)18-39-28-9-7-24(13-21(28)16-36-39)37-30-29-27(34-19-35-30)15-26(42-29)8-6-23-14-25(17-33-23)41-31(40)38-10-1-2-11-38/h3-5,7,9,12-13,15-16,19,23,25,33H,1-2,10-11,14,17-18H2,(H,34,35,37)/t23-,25+/m1/s1
• InChIKey: ODZPSYSWSXBSEA-NOZRDPDXSA-N
• XLogP: 5.29
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate (CID 44528733) is [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate.

What is the SMILES notation for [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate?

The canonical SMILES for [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate is O=C(O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1)N1CCCC1.

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

The InChIKey is ODZPSYSWSXBSEA-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H28FN7O2S/c32-22-5-3-4-20(12-22)18-39-28-9-7-24(13-21(28)16-36-39)37-30-29-27(34-19-35-30)15-26(42-29)8-6-23-14-25(17-33-23)41-31(40)38-10-1-2-11-38/h3-5,7,9,12-13,15-16,19,23,25,33H,1-2,10-11,14,17-18H2,(H,34,35,37)/t23-,25+/m1/s1.

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

[(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate has a molecular weight of 581.68 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 44528733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).