[(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

C30H29N5O4S — CID 25263253

About [(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

[(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263253) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263253
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: [(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]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(NCc4cccc(Oc5ccccc5)c4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C30H29N5O4S/c36-30(35-11-13-37-14-12-35)39-25-16-22(31-19-25)9-10-26-17-27-28(40-26)29(34-20-33-27)32-18-21-5-4-8-24(15-21)38-23-6-2-1-3-7-23/h1-8,15,17,20,22,25,31H,11-14,16,18-19H2,(H,32,33,34)/t22-,25-/m1/s1
• InChIKey: BGHXZIFCCVTXMJ-RCZVLFRGSA-N
• XLogP: 4.65
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.65
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-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The IUPAC name of [(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263253) is [(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]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-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The canonical SMILES for [(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]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(NCc4cccc(Oc5ccccc5)c4)c3s2)C1)N1CCOCC1.

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

The InChIKey is BGHXZIFCCVTXMJ-RCZVLFRGSA-N. The full InChI is InChI=1S/C30H29N5O4S/c36-30(35-11-13-37-14-12-35)39-25-16-22(31-19-25)9-10-26-17-27-28(40-26)29(34-20-33-27)32-18-21-5-4-8-24(15-21)38-23-6-2-1-3-7-23/h1-8,15,17,20,22,25,31H,11-14,16,18-19H2,(H,32,33,34)/t22-,25-/m1/s1.

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

[(3R,5S)-5-[2-[4-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 4.65, 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-[(3-phenoxyphenyl)methylamino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).