2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde

C26H34N8O3 — CID 87260833

IUPAC2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde
SMILESCN1CCN(C=O)C(N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)C1
InChIInChI=1S/C26H34N8O3/c1-30-9-10-33(18-35)22(16-30)31-7-5-20(6-8-31)34-17-27-24-23(19-3-2-4-21(36)15-19)28-26(29-25(24)34)32-11-13-37-14-12-32/h2-4,15,17-18,20,22,36H,5-14,16H2,1H3
InChIKeyAJRJZXQCRNJFSD-UHFFFAOYSA-N
MW506.61 g/mol
LogP1.40
Rot. Bonds5

About 2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde

2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde (PubChem CID 87260833) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde
PubChem CID87260833
Molecular FormulaC26H34N8O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde
SMILESCN1CCN(C=O)C(N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)C1
InChIInChI=1S/C26H34N8O3/c1-30-9-10-33(18-35)22(16-30)31-7-5-20(6-8-31)34-17-27-24-23(19-3-2-4-21(36)15-19)28-26(29-25(24)34)32-11-13-37-14-12-32/h2-4,15,17-18,20,22,36H,5-14,16H2,1H3
InChIKeyAJRJZXQCRNJFSD-UHFFFAOYSA-N
XLogP1.40
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde?
The IUPAC name of 2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde (CID 87260833) is 2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde.
What is the SMILES notation for 2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde?
The canonical SMILES for 2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde is CN1CCN(C=O)C(N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)C1.
What is the InChIKey of 2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde?
The InChIKey is AJRJZXQCRNJFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-30-9-10-33(18-35)22(16-30)31-7-5-20(6-8-31)34-17-27-24-23(19-3-2-4-21(36)15-19)28-26(29-25(24)34)32-11-13-37-14-12-32/h2-4,15,17-18,20,22,36H,5-14,16H2,1H3.
What are the key properties of 2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde?
2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde has a molecular weight of 506.61 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 87260833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).