2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid

C25H22N6O3 — CID 170307299

IUPAC2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2c(c1)c(=O)n(C)c1nn(-c3cncnc3)cc21
InChIInChI=1S/C25H22N6O3/c1-14-8-18(15(2)28-21-7-5-4-6-17(21)25(33)34)22-19(9-14)24(32)30(3)23-20(22)12-31(29-23)16-10-26-13-27-11-16/h4-13,15,28H,1-3H3,(H,33,34)
InChIKeyBFYBYNMEVTWQEG-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.85
Rot. Bonds5

About 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid

2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid (PubChem CID 170307299) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid
PubChem CID170307299
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2c(c1)c(=O)n(C)c1nn(-c3cncnc3)cc21
InChIInChI=1S/C25H22N6O3/c1-14-8-18(15(2)28-21-7-5-4-6-17(21)25(33)34)22-19(9-14)24(32)30(3)23-20(22)12-31(29-23)16-10-26-13-27-11-16/h4-13,15,28H,1-3H3,(H,33,34)
InChIKeyBFYBYNMEVTWQEG-UHFFFAOYSA-N
XLogP3.85
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid with MolForge

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Related Compounds

2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 171520604
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864236
methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276478
2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid
CID 176865181
2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276610

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid (CID 170307299) is 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2c(c1)c(=O)n(C)c1nn(-c3cncnc3)cc21.
What is the InChIKey of 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid?
The InChIKey is BFYBYNMEVTWQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-14-8-18(15(2)28-21-7-5-4-6-17(21)25(33)34)22-19(9-14)24(32)30(3)23-20(22)12-31(29-23)16-10-26-13-27-11-16/h4-13,15,28H,1-3H3,(H,33,34).
What are the key properties of 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid?
2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid has a molecular weight of 454.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,7-dimethyl-5-oxo-2-pyrimidin-5-ylpyrazolo[3,4-c]isoquinolin-9-yl)ethylamino]benzoic acid is sourced from PubChem (CID 170307299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).