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

C32H29FN6O3S — CID 25263266

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

[(3R,5S)-5-[2-[4-[(1-benzyl-3-fluoroindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263266) has the molecular formula C32H29FN6O3S and a molecular weight of 596.69 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[(1-benzyl-3-fluoroindol-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-benzyl-3-fluoroindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263266
• Molecular Formula: C32H29FN6O3S
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.20
• IUPAC Name: [(3R,5S)-5-[2-[4-[(1-benzyl-3-fluoroindol-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(c4)c(F)cn5Cc4ccccc4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C32H29FN6O3S/c33-27-19-39(18-21-4-2-1-3-5-21)29-9-7-23(15-26(27)29)37-31-30-28(35-20-36-31)16-25(43-30)8-6-22-14-24(17-34-22)42-32(40)38-10-12-41-13-11-38/h1-5,7,9,15-16,19-20,22,24,34H,10-14,17-18H2,(H,35,36,37)/t22-,24-/m1/s1
• InChIKey: VURXMUNOWCBINZ-ISKFKSNPSA-N
• XLogP: 5.13
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	5.13
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-benzyl-3-fluoroindol-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-benzyl-3-fluoroindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263266) is [(3R,5S)-5-[2-[4-[(1-benzyl-3-fluoroindol-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-benzyl-3-fluoroindol-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-benzyl-3-fluoroindol-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(c4)c(F)cn5Cc4ccccc4)c3s2)C1)N1CCOCC1.

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

The InChIKey is VURXMUNOWCBINZ-ISKFKSNPSA-N. The full InChI is InChI=1S/C32H29FN6O3S/c33-27-19-39(18-21-4-2-1-3-5-21)29-9-7-23(15-26(27)29)37-31-30-28(35-20-36-31)16-25(43-30)8-6-22-14-24(17-34-22)42-32(40)38-10-12-41-13-11-38/h1-5,7,9,15-16,19-20,22,24,34H,10-14,17-18H2,(H,35,36,37)/t22-,24-/m1/s1.

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

[(3R,5S)-5-[2-[4-[(1-benzyl-3-fluoroindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 596.69 g/mol, XLogP of 5.13, 5 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-benzyl-3-fluoroindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).