2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde

C26H31N9O3 — CID 134288188

IUPAC2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(-c2nc(N3CCN(CCO)CC3)c3nc(CN(C)c4ncc(C=O)cn4)n(C)c3n2)cc1
InChIInChI=1S/C26H31N9O3/c1-32(26-27-14-18(17-37)15-28-26)16-21-29-22-24(33(21)2)30-23(19-4-6-20(38-3)7-5-19)31-25(22)35-10-8-34(9-11-35)12-13-36/h4-7,14-15,17,36H,8-13,16H2,1-3H3
InChIKeyZKDFRJIZFXLROS-UHFFFAOYSA-N
MW517.59 g/mol
LogP1.39
Rot. Bonds9

About 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde

2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde (PubChem CID 134288188) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde
PubChem CID134288188
Molecular FormulaC26H31N9O3
Molecular Weight517.59 g/mol
Exact Mass517.25
IUPAC Name2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(-c2nc(N3CCN(CCO)CC3)c3nc(CN(C)c4ncc(C=O)cn4)n(C)c3n2)cc1
InChIInChI=1S/C26H31N9O3/c1-32(26-27-14-18(17-37)15-28-26)16-21-29-22-24(33(21)2)30-23(19-4-6-20(38-3)7-5-19)31-25(22)35-10-8-34(9-11-35)12-13-36/h4-7,14-15,17,36H,8-13,16H2,1-3H3
InChIKeyZKDFRJIZFXLROS-UHFFFAOYSA-N
XLogP1.39
TPSA125.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde (CID 134288188) is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde is COc1ccc(-c2nc(N3CCN(CCO)CC3)c3nc(CN(C)c4ncc(C=O)cn4)n(C)c3n2)cc1.
What is the InChIKey of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde?
The InChIKey is ZKDFRJIZFXLROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-32(26-27-14-18(17-37)15-28-26)16-21-29-22-24(33(21)2)30-23(19-4-6-20(38-3)7-5-19)31-25(22)35-10-8-34(9-11-35)12-13-36/h4-7,14-15,17,36H,8-13,16H2,1-3H3.
What are the key properties of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde?
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde has a molecular weight of 517.59 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 134288188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).