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

C31H29N7O2S — CID 44528767

IUPAC[(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate
SMILESO=C(O[C@@H]1CN[C@H](C#Cc2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3s2)C1)N1CCCC1
InChIInChI=1S/C31H29N7O2S/c39-31(37-12-4-5-13-37)40-25-15-23(32-18-25)8-10-26-16-27-29(33-20-34-30(27)41-26)36-24-9-11-28-22(14-24)17-35-38(28)19-21-6-2-1-3-7-21/h1-3,6-7,9,11,14,16-17,20,23,25,32H,4-5,12-13,15,18-19H2,(H,33,34,36)/t23-,25+/m1/s1
InChIKeyAVAGAPTVIFQJOY-NOZRDPDXSA-N
MW563.69 g/mol
LogP5.15
Rot. Bonds5

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

[(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate (PubChem CID 44528767) has the molecular formula C31H29N7O2S and a molecular weight of 563.69 g/mol. Its IUPAC name is [(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate
PubChem CID44528767
Molecular FormulaC31H29N7O2S
Molecular Weight563.69 g/mol
Exact Mass563.21
IUPAC Name[(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate
SMILESO=C(O[C@@H]1CN[C@H](C#Cc2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3s2)C1)N1CCCC1
InChIInChI=1S/C31H29N7O2S/c39-31(37-12-4-5-13-37)40-25-15-23(32-18-25)8-10-26-16-27-29(33-20-34-30(27)41-26)36-24-9-11-28-22(14-24)17-35-38(28)19-21-6-2-1-3-7-21/h1-3,6-7,9,11,14,16-17,20,23,25,32H,4-5,12-13,15,18-19H2,(H,33,34,36)/t23-,25+/m1/s1
InChIKeyAVAGAPTVIFQJOY-NOZRDPDXSA-N
XLogP5.15
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate (CID 44528767) is [(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate is O=C(O[C@@H]1CN[C@H](C#Cc2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3s2)C1)N1CCCC1.
What is the InChIKey of [(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate?
The InChIKey is AVAGAPTVIFQJOY-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H29N7O2S/c39-31(37-12-4-5-13-37)40-25-15-23(32-18-25)8-10-26-16-27-29(33-20-34-30(27)41-26)36-24-9-11-28-22(14-24)17-35-38(28)19-21-6-2-1-3-7-21/h1-3,6-7,9,11,14,16-17,20,23,25,32H,4-5,12-13,15,18-19H2,(H,33,34,36)/t23-,25+/m1/s1.
What are the key properties of [(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate?
[(3S,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate has a molecular weight of 563.69 g/mol, XLogP of 5.15, 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-benzylindazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 44528767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).