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

C31H27F2N7O3S — CID 25263259

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

[(3R,5S)-5-[2-[4-[[1-[(2,5-difluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263259) has the molecular formula C31H27F2N7O3S and a molecular weight of 615.67 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[[1-[(2,5-difluorophenyl)methyl]indazol-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-[(2,5-difluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 25263259
• Molecular Formula: C31H27F2N7O3S
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.19
• IUPAC Name: [(3R,5S)-5-[2-[4-[[1-[(2,5-difluorophenyl)methyl]indazol-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(cnn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C31H27F2N7O3S/c32-21-1-5-26(33)20(11-21)17-40-28-6-3-23(12-19(28)15-37-40)38-30-29-27(35-18-36-30)14-25(44-29)4-2-22-13-24(16-34-22)43-31(41)39-7-9-42-10-8-39/h1,3,5-6,11-12,14-15,18,22,24,34H,7-10,13,16-17H2,(H,35,36,38)/t22-,24-/m1/s1
• InChIKey: HRADRJGXRLBLGD-ISKFKSNPSA-N
• XLogP: 4.66
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	4.66
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-[(2,5-difluorophenyl)methyl]indazol-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-[(2,5-difluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263259) is [(3R,5S)-5-[2-[4-[[1-[(2,5-difluorophenyl)methyl]indazol-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-[(2,5-difluorophenyl)methyl]indazol-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-[(2,5-difluorophenyl)methyl]indazol-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(cnn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1.

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

The InChIKey is HRADRJGXRLBLGD-ISKFKSNPSA-N. The full InChI is InChI=1S/C31H27F2N7O3S/c32-21-1-5-26(33)20(11-21)17-40-28-6-3-23(12-19(28)15-37-40)38-30-29-27(35-18-36-30)14-25(44-29)4-2-22-13-24(16-34-22)43-31(41)39-7-9-42-10-8-39/h1,3,5-6,11-12,14-15,18,22,24,34H,7-10,13,16-17H2,(H,35,36,38)/t22-,24-/m1/s1.

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

[(3R,5S)-5-[2-[4-[[1-[(2,5-difluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 615.67 g/mol, XLogP of 4.66, 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-[(2,5-difluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).