9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

C27H27ClN6O3 — CID 170306907

IUPAC9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCOc1cc(-c2nc(Cl)ccc2NCCc2cc(C)cc3c(=O)n(C)c4c(cnn4CCO)c23)ccn1
InChIInChI=1S/C27H27ClN6O3/c1-16-12-17(24-19(13-16)27(36)33(2)26-20(24)15-31-34(26)10-11-35)6-8-29-21-4-5-22(28)32-25(21)18-7-9-30-23(14-18)37-3/h4-5,7,9,12-15,29,35H,6,8,10-11H2,1-3H3
InChIKeyIYSFNQIQQPNHOU-UHFFFAOYSA-N
MW519.01 g/mol
LogP3.96
Rot. Bonds8

About 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 170306907) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
PubChem CID170306907
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC Name9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCOc1cc(-c2nc(Cl)ccc2NCCc2cc(C)cc3c(=O)n(C)c4c(cnn4CCO)c23)ccn1
InChIInChI=1S/C27H27ClN6O3/c1-16-12-17(24-19(13-16)27(36)33(2)26-20(24)15-31-34(26)10-11-35)6-8-29-21-4-5-22(28)32-25(21)18-7-9-30-23(14-18)37-3/h4-5,7,9,12-15,29,35H,6,8,10-11H2,1-3H3
InChIKeyIYSFNQIQQPNHOU-UHFFFAOYSA-N
XLogP3.96
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one with MolForge

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Related Compounds

5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one
CID 57691139
US11001575, Example 1086
CID 156351935
US10457669, Example 961
CID 129077411
US10457669, Example 929
CID 129077420
US10457669, Example 1075
CID 129078252
US10457669, Example 980
CID 129078418
US10457669, Example 1066
CID 129078445
US10301284, Example 137
CID 134178404
US10301284, Example 122
CID 134178921
US10457669, Example 1068
CID 137478825
9-[1-[[6-Chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
CID 169253770
5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide
CID 170306953

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The IUPAC name of 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 170306907) is 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.
What is the SMILES notation for 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The canonical SMILES for 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is COc1cc(-c2nc(Cl)ccc2NCCc2cc(C)cc3c(=O)n(C)c4c(cnn4CCO)c23)ccn1.
What is the InChIKey of 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is IYSFNQIQQPNHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-16-12-17(24-19(13-16)27(36)33(2)26-20(24)15-31-34(26)10-11-35)6-8-29-21-4-5-22(28)32-25(21)18-7-9-30-23(14-18)37-3/h4-5,7,9,12-15,29,35H,6,8,10-11H2,1-3H3.
What are the key properties of 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 519.01 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[6-chloro-2-(2-methoxy-4-pyridinyl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 170306907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).