5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

C22H21N5O — CID 56645829

IUPAC5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCOc1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIInChI=1S/C22H21N5O/c1-28-19-6-4-5-18(14-19)25-22-24-10-9-20(26-22)16-7-8-21(17(13-16)15-23)27-11-2-3-12-27/h4-10,13-14H,2-3,11-12H2,1H3,(H,24,25,26)
InChIKeyYYUULUBVWAMGFL-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.37
Rot. Bonds5

About 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 56645829) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID56645829
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCOc1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIInChI=1S/C22H21N5O/c1-28-19-6-4-5-18(14-19)25-22-24-10-9-20(26-22)16-7-8-21(17(13-16)15-23)27-11-2-3-12-27/h4-10,13-14H,2-3,11-12H2,1H3,(H,24,25,26)
InChIKeyYYUULUBVWAMGFL-UHFFFAOYSA-N
XLogP4.37
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 56645829) is 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is COc1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1.
What is the InChIKey of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is YYUULUBVWAMGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-28-19-6-4-5-18(14-19)25-22-24-10-9-20(26-22)16-7-8-21(17(13-16)15-23)27-11-2-3-12-27/h4-10,13-14H,2-3,11-12H2,1H3,(H,24,25,26).
What are the key properties of 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 371.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 56645829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).