2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid

C24H23ClN6O3 — CID 155462311

IUPAC2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(-c3nn(CC(=O)O)c4ccccc34)n1)CN(C)CC2
InChIInChI=1S/C24H23ClN6O3/c1-30-8-7-14-10-20(34-2)18(9-15(14)12-30)27-24-26-11-17(25)23(28-24)22-16-5-3-4-6-19(16)31(29-22)13-21(32)33/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,32,33)(H,26,27,28)
InChIKeyYJIWJDDFEJBMNJ-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.97
Rot. Bonds6

About 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid

2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid (PubChem CID 155462311) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid
PubChem CID155462311
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(-c3nn(CC(=O)O)c4ccccc34)n1)CN(C)CC2
InChIInChI=1S/C24H23ClN6O3/c1-30-8-7-14-10-20(34-2)18(9-15(14)12-30)27-24-26-11-17(25)23(28-24)22-16-5-3-4-6-19(16)31(29-22)13-21(32)33/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,32,33)(H,26,27,28)
InChIKeyYJIWJDDFEJBMNJ-UHFFFAOYSA-N
XLogP3.97
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid
CID 155462267
(3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid
CID 155462280
(3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid
CID 167537849
4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol
CID 170076545
N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 175769067
2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid
CID 155462239
2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid
CID 155462300
methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate
CID 175235233
5-chloro-4-N-(2-dimethylphosphoryl-5-fluorophenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 174055211
5-chloro-4-N-(2-dimethylphosphanyloxy-4-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 170078731
N-[4-(5-bromo-2,3-dihydroindol-1-yl)-5-chloropyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 155462192
trans-(1R,2S)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 165171735

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid (CID 155462311) is 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid is COc1cc2c(cc1Nc1ncc(Cl)c(-c3nn(CC(=O)O)c4ccccc34)n1)CN(C)CC2.
What is the InChIKey of 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid?
The InChIKey is YJIWJDDFEJBMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-30-8-7-14-10-20(34-2)18(9-15(14)12-30)27-24-26-11-17(25)23(28-24)22-16-5-3-4-6-19(16)31(29-22)13-21(32)33/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,32,33)(H,26,27,28).
What are the key properties of 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid?
2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid has a molecular weight of 478.94 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid is sourced from PubChem (CID 155462311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).