6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C24H19Cl2FN6O — CID 118481971

IUPAC6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Cl)c(CNc2nc(Cl)nc3nn(Cc4cnc5cccc(C)c5c4)cc23)c1F
InChIInChI=1S/C24H19Cl2FN6O/c1-13-4-3-5-19-15(13)8-14(9-28-19)11-33-12-17-22(30-24(26)31-23(17)32-33)29-10-16-18(25)6-7-20(34-2)21(16)27/h3-9,12H,10-11H2,1-2H3,(H,29,30,31,32)
InChIKeyLUJZYTNCZHJEAG-UHFFFAOYSA-N
MW497.36 g/mol
LogP5.80
Rot. Bonds6

About 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118481971) has the molecular formula C24H19Cl2FN6O and a molecular weight of 497.36 g/mol. Its IUPAC name is 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118481971
Molecular FormulaC24H19Cl2FN6O
Molecular Weight497.36 g/mol
Exact Mass496.10
IUPAC Name6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Cl)c(CNc2nc(Cl)nc3nn(Cc4cnc5cccc(C)c5c4)cc23)c1F
InChIInChI=1S/C24H19Cl2FN6O/c1-13-4-3-5-19-15(13)8-14(9-28-19)11-33-12-17-22(30-24(26)31-23(17)32-33)29-10-16-18(25)6-7-20(34-2)21(16)27/h3-9,12H,10-11H2,1-2H3,(H,29,30,31,32)
InChIKeyLUJZYTNCZHJEAG-UHFFFAOYSA-N
XLogP5.80
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.36
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118481971) is 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(Cl)c(CNc2nc(Cl)nc3nn(Cc4cnc5cccc(C)c5c4)cc23)c1F.
What is the InChIKey of 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LUJZYTNCZHJEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN6O/c1-13-4-3-5-19-15(13)8-14(9-28-19)11-33-12-17-22(30-24(26)31-23(17)32-33)29-10-16-18(25)6-7-20(34-2)21(16)27/h3-9,12H,10-11H2,1-2H3,(H,29,30,31,32).
What are the key properties of 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 497.36 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[(5-methylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118481971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).