1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

C42H42N10O2S — CID 160996187

IUPAC1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.O=C(c1cc2ccccc2s1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H19N5OS.C21H23N5O/c27-21(18-9-13-3-1-2-4-17(13)28-18)26-14-5-6-15(26)11-25(10-14)20-16-7-8-22-19(16)23-12-24-20;27-19(9-6-15-4-2-1-3-5-15)26-16-7-8-17(26)13-25(12-16)21-18-10-11-22-20(18)23-14-24-21/h1-4,7-9,12,14-15H,5-6,10-11H2,(H,22,23,24);1-5,10-11,14,16-17H,6-9,12-13H2,(H,22,23,24)
InChIKeyTVGVEPOAASBOKK-UHFFFAOYSA-N
MW750.93 g/mol
LogP6.44
Rot. Bonds6

About 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 160996187) has the molecular formula C42H42N10O2S and a molecular weight of 750.93 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID160996187
Molecular FormulaC42H42N10O2S
Molecular Weight750.93 g/mol
Exact Mass750.32
IUPAC Name1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.O=C(c1cc2ccccc2s1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H19N5OS.C21H23N5O/c27-21(18-9-13-3-1-2-4-17(13)28-18)26-14-5-6-15(26)11-25(10-14)20-16-7-8-22-19(16)23-12-24-20;27-19(9-6-15-4-2-1-3-5-15)26-16-7-8-17(26)13-25(12-16)21-18-10-11-22-20(18)23-14-24-21/h1-4,7-9,12,14-15H,5-6,10-11H2,(H,22,23,24);1-5,10-11,14,16-17H,6-9,12-13H2,(H,22,23,24)
InChIKeyTVGVEPOAASBOKK-UHFFFAOYSA-N
XLogP6.44
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 160996187) is 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is O=C(CCc1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.O=C(c1cc2ccccc2s1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is TVGVEPOAASBOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS.C21H23N5O/c27-21(18-9-13-3-1-2-4-17(13)28-18)26-14-5-6-15(26)11-25(10-14)20-16-7-8-22-19(16)23-12-24-20;27-19(9-6-15-4-2-1-3-5-15)26-16-7-8-17(26)13-25(12-16)21-18-10-11-22-20(18)23-14-24-21/h1-4,7-9,12,14-15H,5-6,10-11H2,(H,22,23,24);1-5,10-11,14,16-17H,6-9,12-13H2,(H,22,23,24).
What are the key properties of 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 750.93 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 160996187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).