7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine

C24H22BrN7 — CID 166039024

IUPAC7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine
SMILESCNc1ccc2ccc(CN(C)c3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1
InChIInChI=1S/C24H22BrN7/c1-27-21-9-8-16-7-6-15(10-20(16)30-21)12-31(2)17-4-3-5-18(11-17)32-13-19(25)22-23(26)28-14-29-24(22)32/h3-11,13-14H,12H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyXKALKVBTRVACSF-UHFFFAOYSA-N
MW488.39 g/mol
LogP4.99
Rot. Bonds5

About 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine

7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine (PubChem CID 166039024) has the molecular formula C24H22BrN7 and a molecular weight of 488.39 g/mol. Its IUPAC name is 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine.

Molecular Properties

Compound Name7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine
PubChem CID166039024
Molecular FormulaC24H22BrN7
Molecular Weight488.39 g/mol
Exact Mass487.11
IUPAC Name7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine
SMILESCNc1ccc2ccc(CN(C)c3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1
InChIInChI=1S/C24H22BrN7/c1-27-21-9-8-16-7-6-15(10-20(16)30-21)12-31(2)17-4-3-5-18(11-17)32-13-19(25)22-23(26)28-14-29-24(22)32/h3-11,13-14H,12H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyXKALKVBTRVACSF-UHFFFAOYSA-N
XLogP4.99
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine?
The IUPAC name of 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine (CID 166039024) is 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine.
What is the SMILES notation for 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine?
The canonical SMILES for 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine is CNc1ccc2ccc(CN(C)c3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1.
What is the InChIKey of 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine?
The InChIKey is XKALKVBTRVACSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN7/c1-27-21-9-8-16-7-6-15(10-20(16)30-21)12-31(2)17-4-3-5-18(11-17)32-13-19(25)22-23(26)28-14-29-24(22)32/h3-11,13-14H,12H2,1-2H3,(H,27,30)(H2,26,28,29).
What are the key properties of 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine?
7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine has a molecular weight of 488.39 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-N-methylanilino]methyl]-N-methylquinolin-2-amine is sourced from PubChem (CID 166039024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).