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

C33H32N6O3S — CID 25263264

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

[(3R,5S)-5-[2-[4-[[1-(2-phenylethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263264) has the molecular formula C33H32N6O3S and a molecular weight of 592.73 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[[1-(2-phenylethyl)indol-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-(2-phenylethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263264
• Molecular Formula: C33H32N6O3S
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.23
• IUPAC Name: [(3R,5S)-5-[2-[4-[[1-(2-phenylethyl)indol-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(ccn5CCc5ccccc5)c4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C33H32N6O3S/c40-33(39-14-16-41-17-15-39)42-27-19-25(34-21-27)6-8-28-20-29-31(43-28)32(36-22-35-29)37-26-7-9-30-24(18-26)11-13-38(30)12-10-23-4-2-1-3-5-23/h1-5,7,9,11,13,18,20,22,25,27,34H,10,12,14-17,19,21H2,(H,35,36,37)/t25-,27-/m1/s1
• InChIKey: JOAKGRBKTPJXHB-XNMGPUDCSA-N
• XLogP: 5.18
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	5.18
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 [(3R,5S)-5-[2-[4-[[1-(2-phenylethyl)indol-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-(2-phenylethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263264) is [(3R,5S)-5-[2-[4-[[1-(2-phenylethyl)indol-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-(2-phenylethyl)indol-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-(2-phenylethyl)indol-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(ccn5CCc5ccccc5)c4)c3s2)C1)N1CCOCC1.

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

The InChIKey is JOAKGRBKTPJXHB-XNMGPUDCSA-N. The full InChI is InChI=1S/C33H32N6O3S/c40-33(39-14-16-41-17-15-39)42-27-19-25(34-21-27)6-8-28-20-29-31(43-28)32(36-22-35-29)37-26-7-9-30-24(18-26)11-13-38(30)12-10-23-4-2-1-3-5-23/h1-5,7,9,11,13,18,20,22,25,27,34H,10,12,14-17,19,21H2,(H,35,36,37)/t25-,27-/m1/s1.

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

[(3R,5S)-5-[2-[4-[[1-(2-phenylethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 592.73 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[2-[4-[[1-(2-phenylethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).