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

C23H19BrN6O — CID 166039047

IUPAC7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine
SMILESCNc1ccc2ccc(OCc3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1
InChIInChI=1S/C23H19BrN6O/c1-26-20-8-6-15-5-7-17(10-19(15)29-20)31-12-14-3-2-4-16(9-14)30-11-18(24)21-22(25)27-13-28-23(21)30/h2-11,13H,12H2,1H3,(H,26,29)(H2,25,27,28)
InChIKeyHMBLCUWTGKXYPW-UHFFFAOYSA-N
MW475.35 g/mol
LogP4.93
Rot. Bonds5

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

7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine (PubChem CID 166039047) has the molecular formula C23H19BrN6O and a molecular weight of 475.35 g/mol. Its IUPAC name is 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine.

Molecular Properties

Compound Name7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine
PubChem CID166039047
Molecular FormulaC23H19BrN6O
Molecular Weight475.35 g/mol
Exact Mass474.08
IUPAC Name7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine
SMILESCNc1ccc2ccc(OCc3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1
InChIInChI=1S/C23H19BrN6O/c1-26-20-8-6-15-5-7-17(10-19(15)29-20)31-12-14-3-2-4-16(9-14)30-11-18(24)21-22(25)27-13-28-23(21)30/h2-11,13H,12H2,1H3,(H,26,29)(H2,25,27,28)
InChIKeyHMBLCUWTGKXYPW-UHFFFAOYSA-N
XLogP4.93
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine?
The IUPAC name of 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine (CID 166039047) is 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine.
What is the SMILES notation for 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine?
The canonical SMILES for 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine is CNc1ccc2ccc(OCc3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1.
What is the InChIKey of 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine?
The InChIKey is HMBLCUWTGKXYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN6O/c1-26-20-8-6-15-5-7-17(10-19(15)29-20)31-12-14-3-2-4-16(9-14)30-11-18(24)21-22(25)27-13-28-23(21)30/h2-11,13H,12H2,1H3,(H,26,29)(H2,25,27,28).
What are the key properties of 7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine?
7-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine has a molecular weight of 475.35 g/mol, XLogP of 4.93, 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)phenyl]methoxy]-N-methylquinolin-2-amine is sourced from PubChem (CID 166039047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).