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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Related Compounds

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482457
3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 118482220
N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482100
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365144
N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482114
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
CID 71679117
5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118482512
2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130424
3-(bromomethyl)-5-methylquinoline
CID 118482405
1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide
CID 138705532
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 167298734
1-(6-chloro-2-fluoro-3-methoxyphenyl)-N-methoxymethanamine
CID 117313541

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).