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

C25H27ClFN5O3 — CID 135991018

IUPAC2-chloro-4-[6-fluoro-7-methoxy-1-methyl-8-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1c(OCCN2CCN(C)CC2)cc2c(c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c32)c1F
InChIInChI=1S/C25H27ClFN5O3/c1-14-20-16-13-19(35-11-10-32-8-6-31(2)7-9-32)24(34-3)22(27)21(16)23(28-25(20)30-29-14)15-4-5-18(33)17(26)12-15/h4-5,12-13,33H,6-11H2,1-3H3,(H,28,29,30)
InChIKeyITPMJUGSBYUOGM-UHFFFAOYSA-N
MW499.97 g/mol
LogP4.22
Rot. Bonds6

About 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

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 (PubChem CID 135991018) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-4-[6-fluoro-7-methoxy-1-methyl-8-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
PubChem CID135991018
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC Name2-chloro-4-[6-fluoro-7-methoxy-1-methyl-8-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1c(OCCN2CCN(C)CC2)cc2c(c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c32)c1F
InChIInChI=1S/C25H27ClFN5O3/c1-14-20-16-13-19(35-11-10-32-8-6-31(2)7-9-32)24(34-3)22(27)21(16)23(28-25(20)30-29-14)15-4-5-18(33)17(26)12-15/h4-5,12-13,33H,6-11H2,1-3H3,(H,28,29,30)
InChIKeyITPMJUGSBYUOGM-UHFFFAOYSA-N
XLogP4.22
TPSA86.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991106
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
4-(8,9-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-fluorophenol
CID 135502678
4-(6-bromo-8-methoxy-1,7-dimethyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
CID 135991058
2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135990991
2-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-morpholin-4-ylethoxy)phenol
CID 135656441
4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol
CID 147327336
[4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 66890977
6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline
CID 58810010
2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol
CID 137228389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(OCCN2CCN(C)CC2)cc2c(c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c32)c1F.
What is the InChIKey of 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?
The InChIKey is ITPMJUGSBYUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-14-20-16-13-19(35-11-10-32-8-6-31(2)7-9-32)24(34-3)22(27)21(16)23(28-25(20)30-29-14)15-4-5-18(33)17(26)12-15/h4-5,12-13,33H,6-11H2,1-3H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 499.97 g/mol, XLogP of 4.22, 6 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-7-methoxy-1-methyl-8-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol is sourced from PubChem (CID 135991018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).