6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine

C24H21ClN6 — CID 166039029

IUPAC6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine
SMILESCNc1ccc2cc(CCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)ccc2n1
InChIInChI=1S/C24H21ClN6/c1-27-21-10-8-17-11-16(7-9-20(17)30-21)6-5-15-3-2-4-18(12-15)31-13-19(25)22-23(26)28-14-29-24(22)31/h2-4,7-14H,5-6H2,1H3,(H,27,30)(H2,26,28,29)
InChIKeyHFKHDHVAIOAIEN-UHFFFAOYSA-N
MW428.93 g/mol
LogP5.03
Rot. Bonds5

About 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine

6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine (PubChem CID 166039029) has the molecular formula C24H21ClN6 and a molecular weight of 428.93 g/mol. Its IUPAC name is 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine.

Molecular Properties

Compound Name6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine
PubChem CID166039029
Molecular FormulaC24H21ClN6
Molecular Weight428.93 g/mol
Exact Mass428.15
IUPAC Name6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine
SMILESCNc1ccc2cc(CCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)ccc2n1
InChIInChI=1S/C24H21ClN6/c1-27-21-10-8-17-11-16(7-9-20(17)30-21)6-5-15-3-2-4-18(12-15)31-13-19(25)22-23(26)28-14-29-24(22)31/h2-4,7-14H,5-6H2,1H3,(H,27,30)(H2,26,28,29)
InChIKeyHFKHDHVAIOAIEN-UHFFFAOYSA-N
XLogP5.03
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.93
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine?
The IUPAC name of 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine (CID 166039029) is 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine.
What is the SMILES notation for 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine?
The canonical SMILES for 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine is CNc1ccc2cc(CCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)ccc2n1.
What is the InChIKey of 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine?
The InChIKey is HFKHDHVAIOAIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6/c1-27-21-10-8-17-11-16(7-9-20(17)30-21)6-5-15-3-2-4-18(12-15)31-13-19(25)22-23(26)28-14-29-24(22)31/h2-4,7-14H,5-6H2,1H3,(H,27,30)(H2,26,28,29).
What are the key properties of 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine?
6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine has a molecular weight of 428.93 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine is sourced from PubChem (CID 166039029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).