5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile

C18H21BrN6 — CID 171997781

IUPAC5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1cc(N(C)C2CCN(c3ccc(Br)cc3C#N)C2)ncn1
InChIInChI=1S/C18H21BrN6/c1-23(2)17-9-18(22-12-21-17)24(3)15-6-7-25(11-15)16-5-4-14(19)8-13(16)10-20/h4-5,8-9,12,15H,6-7,11H2,1-3H3
InChIKeyCTZZSKXZPHUOQI-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.89
Rot. Bonds4

About 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile

5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile (PubChem CID 171997781) has the molecular formula C18H21BrN6 and a molecular weight of 401.31 g/mol. Its IUPAC name is 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
PubChem CID171997781
Molecular FormulaC18H21BrN6
Molecular Weight401.31 g/mol
Exact Mass400.10
IUPAC Name5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1cc(N(C)C2CCN(c3ccc(Br)cc3C#N)C2)ncn1
InChIInChI=1S/C18H21BrN6/c1-23(2)17-9-18(22-12-21-17)24(3)15-6-7-25(11-15)16-5-4-14(19)8-13(16)10-20/h4-5,8-9,12,15H,6-7,11H2,1-3H3
InChIKeyCTZZSKXZPHUOQI-UHFFFAOYSA-N
XLogP2.89
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996151
3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
CID 171997168
4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996152
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile
CID 172902299
4-N-[1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine
CID 171997335
4-N,6-N,6-N-trimethyl-4-N-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]pyrimidine-4,6-diamine
CID 171704985
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine
CID 171998623
2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172881469
2-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]quinoline-3-carbonitrile
CID 171997362
4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171996899

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile (CID 171997781) is 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile is CN(C)c1cc(N(C)C2CCN(c3ccc(Br)cc3C#N)C2)ncn1.
What is the InChIKey of 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is CTZZSKXZPHUOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6/c1-23(2)17-9-18(22-12-21-17)24(3)15-6-7-25(11-15)16-5-4-14(19)8-13(16)10-20/h4-5,8-9,12,15H,6-7,11H2,1-3H3.
What are the key properties of 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile?
5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 401.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171997781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).