8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde

C25H21ClN6O2 — CID 87685780

IUPAC8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
SMILESCOc1ccc(Cn2cnc3c(NCCc4cc5cccc(Cl)c5c(C=O)n4)ncnc32)cc1
InChIInChI=1S/C25H21ClN6O2/c1-34-19-7-5-16(6-8-19)12-32-15-30-23-24(28-14-29-25(23)32)27-10-9-18-11-17-3-2-4-20(26)22(17)21(13-33)31-18/h2-8,11,13-15H,9-10,12H2,1H3,(H,27,28,29)
InChIKeyNNYCCBLFDWDJKW-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.55
Rot. Bonds8

About 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde

8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde (PubChem CID 87685780) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
PubChem CID87685780
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
SMILESCOc1ccc(Cn2cnc3c(NCCc4cc5cccc(Cl)c5c(C=O)n4)ncnc32)cc1
InChIInChI=1S/C25H21ClN6O2/c1-34-19-7-5-16(6-8-19)12-32-15-30-23-24(28-14-29-25(23)32)27-10-9-18-11-17-3-2-4-20(26)22(17)21(13-33)31-18/h2-8,11,13-15H,9-10,12H2,1H3,(H,27,28,29)
InChIKeyNNYCCBLFDWDJKW-UHFFFAOYSA-N
XLogP4.55
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
The IUPAC name of 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde (CID 87685780) is 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde.
What is the SMILES notation for 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
The canonical SMILES for 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde is COc1ccc(Cn2cnc3c(NCCc4cc5cccc(Cl)c5c(C=O)n4)ncnc32)cc1.
What is the InChIKey of 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
The InChIKey is NNYCCBLFDWDJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-34-19-7-5-16(6-8-19)12-32-15-30-23-24(28-14-29-25(23)32)27-10-9-18-11-17-3-2-4-20(26)22(17)21(13-33)31-18/h2-8,11,13-15H,9-10,12H2,1H3,(H,27,28,29).
What are the key properties of 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde?
8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde has a molecular weight of 472.94 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde is sourced from PubChem (CID 87685780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).