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

C29H27FN6O4S — CID 25263248

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

[(3R,5S)-5-[2-[4-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263248) has the molecular formula C29H27FN6O4S and a molecular weight of 574.64 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[2-[4-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263248
• Molecular Formula: C29H27FN6O4S
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.18
• IUPAC Name: [(3R,5S)-5-[2-[4-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]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(Nc4ccc(OCc5cccc(F)c5)nc4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C29H27FN6O4S/c30-20-3-1-2-19(12-20)17-39-26-7-5-22(15-32-26)35-28-27-25(33-18-34-28)14-24(41-27)6-4-21-13-23(16-31-21)40-29(37)36-8-10-38-11-9-36/h1-3,5,7,12,14-15,18,21,23,31H,8-11,13,16-17H2,(H,33,34,35)/t21-,23-/m1/s1
• InChIKey: NWRYHCNPTDKBAI-FYYLOGMGSA-N
• XLogP: 4.10
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	4.10
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-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The IUPAC name of [(3R,5S)-5-[2-[4-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263248) is [(3R,5S)-5-[2-[4-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]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-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The canonical SMILES for [(3R,5S)-5-[2-[4-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]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(Nc4ccc(OCc5cccc(F)c5)nc4)c3s2)C1)N1CCOCC1.

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

The InChIKey is NWRYHCNPTDKBAI-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H27FN6O4S/c30-20-3-1-2-19(12-20)17-39-26-7-5-22(15-32-26)35-28-27-25(33-18-34-28)14-24(41-27)6-4-21-13-23(16-31-21)40-29(37)36-8-10-38-11-9-36/h1-3,5,7,12,14-15,18,21,23,31H,8-11,13,16-17H2,(H,33,34,35)/t21-,23-/m1/s1.

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

[(3R,5S)-5-[2-[4-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 574.64 g/mol, XLogP of 4.10, 6 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-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).