[(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate

C29H26FN7O2S — CID 44528583

About [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate

[(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate (PubChem CID 44528583) has the molecular formula C29H26FN7O2S and a molecular weight of 555.64 g/mol. Its IUPAC name is [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate
• PubChem CID: 44528583
• Molecular Formula: C29H26FN7O2S
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.19
• IUPAC Name: [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1
• InChI: InChI=1S/C29H26FN7O2S/c1-36(2)29(38)39-23-12-21(31-15-23)6-8-24-13-25-27(40-24)28(33-17-32-25)35-22-7-9-26-19(11-22)14-34-37(26)16-18-4-3-5-20(30)10-18/h3-5,7,9-11,13-14,17,21,23,31H,12,15-16H2,1-2H3,(H,32,33,35)/t21-,23+/m1/s1
• InChIKey: XHIBOOJRRZNBMM-GGAORHGYSA-N
• XLogP: 4.75
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	4.75
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 [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate?

The IUPAC name of [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate (CID 44528583) is [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1.

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

The InChIKey is XHIBOOJRRZNBMM-GGAORHGYSA-N. The full InChI is InChI=1S/C29H26FN7O2S/c1-36(2)29(38)39-23-12-21(31-15-23)6-8-24-13-25-27(40-24)28(33-17-32-25)35-22-7-9-26-19(11-22)14-34-37(26)16-18-4-3-5-20(30)10-18/h3-5,7,9-11,13-14,17,21,23,31H,12,15-16H2,1-2H3,(H,32,33,35)/t21-,23+/m1/s1.

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

[(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate has a molecular weight of 555.64 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 44528583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).