[(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;hydrochloride

C29H27ClFN7O2S — CID 44528582

IUPAC[(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;hydrochloride
SMILESCN(C)C(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1.Cl
InChIInChI=1S/C29H26FN7O2S.ClH/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);1H/t21-,23+;/m1./s1
InChIKeyGYFNJSILPFUOTE-QRIJJCFISA-N
MW592.10 g/mol
LogP5.17
Rot. Bonds5

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;hydrochloride

[(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;hydrochloride (PubChem CID 44528582) has the molecular formula C29H27ClFN7O2S and a molecular weight of 592.10 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;hydrochloride.

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;hydrochloride
PubChem CID44528582
Molecular FormulaC29H27ClFN7O2S
Molecular Weight592.10 g/mol
Exact Mass591.16
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;hydrochloride
SMILESCN(C)C(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1.Cl
InChIInChI=1S/C29H26FN7O2S.ClH/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);1H/t21-,23+;/m1./s1
InChIKeyGYFNJSILPFUOTE-QRIJJCFISA-N
XLogP5.17
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.10
LogP ≤ 55.17
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-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;hydrochloride?
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;hydrochloride (CID 44528582) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CN(C)C(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1.Cl.
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;hydrochloride?
The InChIKey is GYFNJSILPFUOTE-QRIJJCFISA-N. The full InChI is InChI=1S/C29H26FN7O2S.ClH/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);1H/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;hydrochloride?
[(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;hydrochloride has a molecular weight of 592.10 g/mol, XLogP of 5.17, 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;hydrochloride is sourced from PubChem (CID 44528582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).