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

C31H30ClN7O3S — CID 57391097

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

[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride (PubChem CID 57391097) has the molecular formula C31H30ClN7O3S and a molecular weight of 616.15 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride
• PubChem CID: 57391097
• Molecular Formula: C31H30ClN7O3S
• Molecular Weight: 616.15 g/mol
• Exact Mass: 615.18
• IUPAC Name: [(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride
• SMILES: Cl.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C31H29N7O3S.ClH/c39-31(37-10-12-40-13-11-37)41-25-15-23(32-18-25)6-8-26-16-27-29(42-26)30(34-20-33-27)36-24-7-9-28-22(14-24)17-35-38(28)19-21-4-2-1-3-5-21;/h1-5,7,9,14,16-17,20,23,25,32H,10-13,15,18-19H2,(H,33,34,36);1H/t23-,25-;/m1./s1
• InChIKey: LGOFDYJCRIMGHI-ZHEQYFEDSA-N
• XLogP: 4.81
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.15
LogP ≤ 5	4.81
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-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride?

The IUPAC name of [(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride (CID 57391097) is [(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride.

What is the SMILES notation for [(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride?

The canonical SMILES for [(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride is Cl.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1.

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

The InChIKey is LGOFDYJCRIMGHI-ZHEQYFEDSA-N. The full InChI is InChI=1S/C31H29N7O3S.ClH/c39-31(37-10-12-40-13-11-37)41-25-15-23(32-18-25)6-8-26-16-27-29(42-26)30(34-20-33-27)36-24-7-9-28-22(14-24)17-35-38(28)19-21-4-2-1-3-5-21;/h1-5,7,9,14,16-17,20,23,25,32H,10-13,15,18-19H2,(H,33,34,36);1H/t23-,25-;/m1./s1.

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

[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride has a molecular weight of 616.15 g/mol, XLogP of 4.81, 5 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-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride is sourced from PubChem (CID 57391097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).