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

C22H23ClN4O3 — CID 170076545

IUPAC4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Oc3ccc(O)cc3C)n1)CN(C)CC2
InChIInChI=1S/C22H23ClN4O3/c1-13-8-16(28)4-5-19(13)30-21-17(23)11-24-22(26-21)25-18-9-15-12-27(2)7-6-14(15)10-20(18)29-3/h4-5,8-11,28H,6-7,12H2,1-3H3,(H,24,25,26)
InChIKeyACKIXCMAXSOBLJ-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.68
Rot. Bonds5

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

4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol (PubChem CID 170076545) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol.

Molecular Properties

Compound Name4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol
PubChem CID170076545
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Oc3ccc(O)cc3C)n1)CN(C)CC2
InChIInChI=1S/C22H23ClN4O3/c1-13-8-16(28)4-5-19(13)30-21-17(23)11-24-22(26-21)25-18-9-15-12-27(2)7-6-14(15)10-20(18)29-3/h4-5,8-11,28H,6-7,12H2,1-3H3,(H,24,25,26)
InChIKeyACKIXCMAXSOBLJ-UHFFFAOYSA-N
XLogP4.68
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 155462223
6-methoxy-2-methyl-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 165171835
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
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
6-methoxy-2-methyl-N-[3-methyl-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 165171905
5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 170078648
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
(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
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
4-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]cyclohexan-1-ol
CID 163290805

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol?
The IUPAC name of 4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol (CID 170076545) is 4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol.
What is the SMILES notation for 4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol?
The canonical SMILES for 4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol is COc1cc2c(cc1Nc1ncc(Cl)c(Oc3ccc(O)cc3C)n1)CN(C)CC2.
What is the InChIKey of 4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol?
The InChIKey is ACKIXCMAXSOBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-13-8-16(28)4-5-19(13)30-21-17(23)11-24-22(26-21)25-18-9-15-12-27(2)7-6-14(15)10-20(18)29-3/h4-5,8-11,28H,6-7,12H2,1-3H3,(H,24,25,26).
What are the key properties of 4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol?
4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol has a molecular weight of 426.90 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol is sourced from PubChem (CID 170076545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).