3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile

C21H26N6O — CID 172903109

IUPAC3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCN(c1ccnc(N2CCOCC2)n1)C1CCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C21H26N6O/c1-25(20-5-7-23-21(24-20)27-9-11-28-12-10-27)19-6-8-26(16-19)15-18-4-2-3-17(13-18)14-22/h2-5,7,13,19H,6,8-12,15-16H2,1H3
InChIKeyVTKSHRAPNBKFII-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.90
Rot. Bonds5

About 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile

3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 172903109) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID172903109
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCN(c1ccnc(N2CCOCC2)n1)C1CCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C21H26N6O/c1-25(20-5-7-23-21(24-20)27-9-11-28-12-10-27)19-6-8-26(16-19)15-18-4-2-3-17(13-18)14-22/h2-5,7,13,19H,6,8-12,15-16H2,1H3
InChIKeyVTKSHRAPNBKFII-UHFFFAOYSA-N
XLogP1.90
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172902048
N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172902281
N-[1-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172901800
N-[1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 175650362
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172901801
3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile
CID 172903180
N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172892594
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172902400
N-[1-[(5-bromofuran-2-yl)methyl]pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172903374
N-methyl-2-morpholin-4-yl-N-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 172902619
N-methyl-N-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172903124
2-[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903029

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile (CID 172903109) is 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile is CN(c1ccnc(N2CCOCC2)n1)C1CCN(Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is VTKSHRAPNBKFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-25(20-5-7-23-21(24-20)27-9-11-28-12-10-27)19-6-8-26(16-19)15-18-4-2-3-17(13-18)14-22/h2-5,7,13,19H,6,8-12,15-16H2,1H3.
What are the key properties of 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile?
3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 378.48 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 172903109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).