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

C24H19Cl2FN6 — CID 118489003

IUPAC6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cnc2cccc(Cn3cc4c(NCc5c(Cl)ccc(C)c5F)nc(Cl)nc4n3)c2c1
InChIInChI=1S/C24H19Cl2FN6/c1-13-8-16-15(4-3-5-20(16)28-9-13)11-33-12-18-22(30-24(26)31-23(18)32-33)29-10-17-19(25)7-6-14(2)21(17)27/h3-9,12H,10-11H2,1-2H3,(H,29,30,31,32)
InChIKeyXLRNGLZLPLKOBF-UHFFFAOYSA-N
MW481.36 g/mol
LogP6.10
Rot. Bonds5

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

6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118489003) has the molecular formula C24H19Cl2FN6 and a molecular weight of 481.36 g/mol. Its IUPAC name is 6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118489003
Molecular FormulaC24H19Cl2FN6
Molecular Weight481.36 g/mol
Exact Mass480.10
IUPAC Name6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cnc2cccc(Cn3cc4c(NCc5c(Cl)ccc(C)c5F)nc(Cl)nc4n3)c2c1
InChIInChI=1S/C24H19Cl2FN6/c1-13-8-16-15(4-3-5-20(16)28-9-13)11-33-12-18-22(30-24(26)31-23(18)32-33)29-10-17-19(25)7-6-14(2)21(17)27/h3-9,12H,10-11H2,1-2H3,(H,29,30,31,32)
InChIKeyXLRNGLZLPLKOBF-UHFFFAOYSA-N
XLogP6.10
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118489003) is 6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cnc2cccc(Cn3cc4c(NCc5c(Cl)ccc(C)c5F)nc(Cl)nc4n3)c2c1.
What is the InChIKey of 6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XLRNGLZLPLKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN6/c1-13-8-16-15(4-3-5-20(16)28-9-13)11-33-12-18-22(30-24(26)31-23(18)32-33)29-10-17-19(25)7-6-14(2)21(17)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-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 481.36 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-[(3-methylquinolin-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118489003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).