3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile

C21H23N5O — CID 11508788

IUPAC3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3nccnc3C#N)ccc2o1
InChIInChI=1S/C21H23N5O/c1-15-3-2-9-26(15)10-6-18-12-17-11-16(4-5-20(17)27-18)14-25-21-19(13-22)23-7-8-24-21/h4-5,7-8,11-12,15H,2-3,6,9-10,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyUDAROGLPLYMLGV-OAHLLOKOSA-N
MW361.45 g/mol
LogP3.73
Rot. Bonds6

About 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile

3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile (PubChem CID 11508788) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile
PubChem CID11508788
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3nccnc3C#N)ccc2o1
InChIInChI=1S/C21H23N5O/c1-15-3-2-9-26(15)10-6-18-12-17-11-16(4-5-20(17)27-18)14-25-21-19(13-22)23-7-8-24-21/h4-5,7-8,11-12,15H,2-3,6,9-10,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyUDAROGLPLYMLGV-OAHLLOKOSA-N
XLogP3.73
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile (CID 11508788) is 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile is C[C@@H]1CCCN1CCc1cc2cc(CNc3nccnc3C#N)ccc2o1.
What is the InChIKey of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is UDAROGLPLYMLGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N5O/c1-15-3-2-9-26(15)10-6-18-12-17-11-16(4-5-20(17)27-18)14-25-21-19(13-22)23-7-8-24-21/h4-5,7-8,11-12,15H,2-3,6,9-10,14H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile?
3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 11508788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).