2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde

C20H26N10O4S — CID 87200590

IUPAC2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
SMILESCS(=O)(=O)N1CCN(C(C=O)n2cnc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc32)CC1
InChIInChI=1S/C20H26N10O4S/c1-35(32,33)29-4-2-27(3-5-29)15(12-31)30-13-24-16-18(28-6-8-34-9-7-28)25-17(26-19(16)30)14-10-22-20(21)23-11-14/h10-13,15H,2-9H2,1H3,(H2,21,22,23)
InChIKeyXTRGCYANKTTZOB-UHFFFAOYSA-N
MW502.56 g/mol
LogP-1.02
Rot. Bonds6

About 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde

2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde (PubChem CID 87200590) has the molecular formula C20H26N10O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
PubChem CID87200590
Molecular FormulaC20H26N10O4S
Molecular Weight502.56 g/mol
Exact Mass502.19
IUPAC Name2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
SMILESCS(=O)(=O)N1CCN(C(C=O)n2cnc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc32)CC1
InChIInChI=1S/C20H26N10O4S/c1-35(32,33)29-4-2-27(3-5-29)15(12-31)30-13-24-16-18(28-6-8-34-9-7-28)25-17(26-19(16)30)14-10-22-20(21)23-11-14/h10-13,15H,2-9H2,1H3,(H2,21,22,23)
InChIKeyXTRGCYANKTTZOB-UHFFFAOYSA-N
XLogP-1.02
TPSA165.56 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
The IUPAC name of 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde (CID 87200590) is 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde.
What is the SMILES notation for 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
The canonical SMILES for 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde is CS(=O)(=O)N1CCN(C(C=O)n2cnc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc32)CC1.
What is the InChIKey of 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
The InChIKey is XTRGCYANKTTZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N10O4S/c1-35(32,33)29-4-2-27(3-5-29)15(12-31)30-13-24-16-18(28-6-8-34-9-7-28)25-17(26-19(16)30)14-10-22-20(21)23-11-14/h10-13,15H,2-9H2,1H3,(H2,21,22,23).
What are the key properties of 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde has a molecular weight of 502.56 g/mol, XLogP of -1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde is sourced from PubChem (CID 87200590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).