4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one

C24H20ClFN6O2 — CID 136994840

IUPAC4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCOc1ccc(Cl)c(CNc2nc(=O)[nH]c3nn(Cc4cnc5cccc(C)c5c4)cc23)c1F
InChIInChI=1S/C24H20ClFN6O2/c1-13-4-3-5-19-15(13)8-14(9-27-19)11-32-12-17-22(29-24(33)30-23(17)31-32)28-10-16-18(25)6-7-20(34-2)21(16)26/h3-9,12H,10-11H2,1-2H3,(H2,28,29,30,31,33)
InChIKeyDWZSTHMHZOAGJA-UHFFFAOYSA-N
MW478.92 g/mol
LogP4.44
Rot. Bonds6

About 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one

4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 136994840) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID136994840
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC Name4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCOc1ccc(Cl)c(CNc2nc(=O)[nH]c3nn(Cc4cnc5cccc(C)c5c4)cc23)c1F
InChIInChI=1S/C24H20ClFN6O2/c1-13-4-3-5-19-15(13)8-14(9-27-19)11-32-12-17-22(29-24(33)30-23(17)31-32)28-10-16-18(25)6-7-20(34-2)21(16)26/h3-9,12H,10-11H2,1-2H3,(H2,28,29,30,31,33)
InChIKeyDWZSTHMHZOAGJA-UHFFFAOYSA-N
XLogP4.44
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one (CID 136994840) is 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one is COc1ccc(Cl)c(CNc2nc(=O)[nH]c3nn(Cc4cnc5cccc(C)c5c4)cc23)c1F.
What is the InChIKey of 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is DWZSTHMHZOAGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c1-13-4-3-5-19-15(13)8-14(9-27-19)11-32-12-17-22(29-24(33)30-23(17)31-32)28-10-16-18(25)6-7-20(34-2)21(16)26/h3-9,12H,10-11H2,1-2H3,(H2,28,29,30,31,33).
What are the key properties of 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one?
4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 478.92 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-2-[(5-methylquinolin-3-yl)methyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 136994840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).