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

C25H21ClN6O2 — CID 87560773

IUPAC8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
SMILESCOc1ccc(Cn2cnc3c(NC(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)
InChIKeyGLDHYAQUEQUCCT-UHFFFAOYSA-N
MW472.94 g/mol
LogP5.07
Rot. Bonds7

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

8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde (PubChem CID 87560773) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
PubChem CID87560773
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
SMILESCOc1ccc(Cn2cnc3c(NC(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)
InChIKeyGLDHYAQUEQUCCT-UHFFFAOYSA-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-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
The IUPAC name of 8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde (CID 87560773) is 8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde.
What is the SMILES notation for 8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
The canonical SMILES for 8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde is COc1ccc(Cn2cnc3c(NC(C)c4cc5cccc(Cl)c5c(C=O)n4)ncnc32)cc1.
What is the InChIKey of 8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
The InChIKey is GLDHYAQUEQUCCT-UHFFFAOYSA-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).
What are the key properties of 8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
8-chloro-3-[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-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde is sourced from PubChem (CID 87560773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).