8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde

C25H21ClN6O2 — CID 86665022

IUPAC8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C=O)n4)ncnc32)cc1
InChIInChI=1S/C25H21ClN6O2/c1-15(20-10-17-4-3-5-19(26)22(17)21(12-33)31-20)30-24-23-25(28-13-27-24)32(14-29-23)11-16-6-8-18(34-2)9-7-16/h3-10,12-15H,11H2,1-2H3,(H,27,28,30)/t15-/m0/s1
InChIKeyGLDHYAQUEQUCCT-HNNXBMFYSA-N
MW472.94 g/mol
LogP5.07
Rot. Bonds7

About 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde

8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde (PubChem CID 86665022) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
PubChem CID86665022
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C=O)n4)ncnc32)cc1
InChIInChI=1S/C25H21ClN6O2/c1-15(20-10-17-4-3-5-19(26)22(17)21(12-33)31-20)30-24-23-25(28-13-27-24)32(14-29-23)11-16-6-8-18(34-2)9-7-16/h3-10,12-15H,11H2,1-2H3,(H,27,28,30)/t15-/m0/s1
InChIKeyGLDHYAQUEQUCCT-HNNXBMFYSA-N
XLogP5.07
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde with MolForge

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Related Compounds

7-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 155529129
6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 155558335
6-methyl-N-[3-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]cyclobutyl]pyridine-2-carboxamide
CID 137638645
N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
CID 137634730
N-[(1S)-1-(1-ethenyl-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 69097657
N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 87693215
N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 87693216
6-chloro-7-fluoro-4-N-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-4-yl]quinoline-2,4-dicarboxamide
CID 145209161
4-[3-(4-Chloro-3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
CID 163389592
5-(2-Chloro-5-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylamino]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
CID 169721767
7-Amino-5-(2-chloro-5-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
CID 169794178
2-(9-Chloro-6h-indolo[2,3-b]quinoxalin-6-yl)-1-(4-methoxyphenyl)ethan-1-one
CID 156905709

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
The IUPAC name of 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde (CID 86665022) is 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
The canonical SMILES for 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C=O)n4)ncnc32)cc1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
The InChIKey is GLDHYAQUEQUCCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-15(20-10-17-4-3-5-19(26)22(17)21(12-33)31-20)30-24-23-25(28-13-27-24)32(14-29-23)11-16-6-8-18(34-2)9-7-16/h3-10,12-15H,11H2,1-2H3,(H,27,28,30)/t15-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde has a molecular weight of 472.94 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde is sourced from PubChem (CID 86665022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).