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

C17H19BrN6 — CID 175650072

IUPAC3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(NC2CCN(c3cc(Br)cc(C#N)c3)C2)n1
InChIInChI=1S/C17H19BrN6/c1-23(2)17-20-5-3-16(22-17)21-14-4-6-24(11-14)15-8-12(10-19)7-13(18)9-15/h3,5,7-9,14H,4,6,11H2,1-2H3,(H,20,21,22)
InChIKeyYTRJROPEKDTXCS-UHFFFAOYSA-N
MW387.29 g/mol
LogP2.87
Rot. Bonds4

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

3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 175650072) has the molecular formula C17H19BrN6 and a molecular weight of 387.29 g/mol. Its IUPAC name is 3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
PubChem CID175650072
Molecular FormulaC17H19BrN6
Molecular Weight387.29 g/mol
Exact Mass386.09
IUPAC Name3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(NC2CCN(c3cc(Br)cc(C#N)c3)C2)n1
InChIInChI=1S/C17H19BrN6/c1-23(2)17-20-5-3-16(22-17)21-14-4-6-24(11-14)15-8-12(10-19)7-13(18)9-15/h3,5,7-9,14H,4,6,11H2,1-2H3,(H,20,21,22)
InChIKeyYTRJROPEKDTXCS-UHFFFAOYSA-N
XLogP2.87
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
CID 175649533
2-N,2-N-dimethyl-4-N-[1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 172899532
2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
CID 172901375
N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 102817208
4-N-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901240
3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 175651497
2-N,2-N-dimethyl-4-N-(1-pyridin-2-ylpiperidin-3-yl)pyrimidine-2,4-diamine
CID 172900660
3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903543
3-bromo-5-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 102816721
3-chloro-5-[4-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 172903267
4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172902237
4-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 139013055

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile (CID 175650072) is 3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile is CN(C)c1nccc(NC2CCN(c3cc(Br)cc(C#N)c3)C2)n1.
What is the InChIKey of 3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is YTRJROPEKDTXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6/c1-23(2)17-20-5-3-16(22-17)21-14-4-6-24(11-14)15-8-12(10-19)7-13(18)9-15/h3,5,7-9,14H,4,6,11H2,1-2H3,(H,20,21,22).
What are the key properties of 3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile?
3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 387.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 175650072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).