4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

C24H21N5O — CID 164610351

IUPAC4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2cncnc2)cc1
InChIInChI=1S/C24H21N5O/c25-9-16-1-3-17(4-2-16)21-7-23-19(12-29-20-5-6-26-13-20)14-30-24(23)8-22(21)18-10-27-15-28-11-18/h1-4,7-8,10-11,14-15,20,26,29H,5-6,12-13H2
InChIKeyKLKVWPPBTJXTKP-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.88
Rot. Bonds5

About 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 164610351) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID164610351
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2cncnc2)cc1
InChIInChI=1S/C24H21N5O/c25-9-16-1-3-17(4-2-16)21-7-23-19(12-29-20-5-6-26-13-20)14-30-24(23)8-22(21)18-10-27-15-28-11-18/h1-4,7-8,10-11,14-15,20,26,29H,5-6,12-13H2
InChIKeyKLKVWPPBTJXTKP-UHFFFAOYSA-N
XLogP3.88
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (CID 164610351) is 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is N#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2cncnc2)cc1.
What is the InChIKey of 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is KLKVWPPBTJXTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c25-9-16-1-3-17(4-2-16)21-7-23-19(12-29-20-5-6-26-13-20)14-30-24(23)8-22(21)18-10-27-15-28-11-18/h1-4,7-8,10-11,14-15,20,26,29H,5-6,12-13H2.
What are the key properties of 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 395.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164610351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).