2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol

C25H26ClFN4O4 — CID 135991106

IUPAC2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1c(OCCCN2CCOCC2)cc(F)c2c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c3c12
InChIInChI=1S/C25H26ClFN4O4/c1-14-20-22-21(23(28-25(20)30-29-14)15-4-5-18(32)16(26)12-15)17(27)13-19(24(22)33-2)35-9-3-6-31-7-10-34-11-8-31/h4-5,12-13,32H,3,6-11H2,1-2H3,(H,28,29,30)
InChIKeyNZNOMHYGPGGCGE-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.69
Rot. Bonds7

About 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol

2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol (PubChem CID 135991106) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol.

Molecular Properties

Compound Name2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
PubChem CID135991106
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC Name2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1c(OCCCN2CCOCC2)cc(F)c2c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c3c12
InChIInChI=1S/C25H26ClFN4O4/c1-14-20-22-21(23(28-25(20)30-29-14)15-4-5-18(32)16(26)12-15)17(27)13-19(24(22)33-2)35-9-3-6-31-7-10-34-11-8-31/h4-5,12-13,32H,3,6-11H2,1-2H3,(H,28,29,30)
InChIKeyNZNOMHYGPGGCGE-UHFFFAOYSA-N
XLogP4.69
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991097
2-chloro-4-[6-fluoro-7-methoxy-1-methyl-8-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991018
2-chloro-4-[6-fluoro-7-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991099
4-(8,9-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-fluorophenol
CID 135502678
4-[3-[2-(4-chlorophenyl)-6,7-dimethoxyquinolin-4-yl]oxypropyl]morpholine
CID 162666117
2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991075
2-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-morpholin-4-ylethoxy)phenol
CID 135656441
6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline
CID 58810010
2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135990991
4-[3-(2-chloro-6-methoxyquinolin-7-yl)oxypropyl]morpholine
CID 141264542
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
2-chloro-4-fluoro-5-[[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]amino]phenol
CID 22646596

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The IUPAC name of 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol (CID 135991106) is 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol.
What is the SMILES notation for 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The canonical SMILES for 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol is COc1c(OCCCN2CCOCC2)cc(F)c2c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c3c12.
What is the InChIKey of 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The InChIKey is NZNOMHYGPGGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-14-20-22-21(23(28-25(20)30-29-14)15-4-5-18(32)16(26)12-15)17(27)13-19(24(22)33-2)35-9-3-6-31-7-10-34-11-8-31/h4-5,12-13,32H,3,6-11H2,1-2H3,(H,28,29,30).
What are the key properties of 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol has a molecular weight of 500.96 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol is sourced from PubChem (CID 135991106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).