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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Related Compounds

N-hydroxy-2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648343
2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde
CID 134288234
2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde
CID 134288227
amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[4-(piperidin-1-ylmethyl)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate
CID 134515227
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648357
2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol
CID 22997421
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116142
N-[2-[4-[3-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]ethyl]formamide
CID 87485853
4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde
CID 143530558
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 62025523
2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide
CID 149112362
4-(4-ethylpiperazin-1-yl)-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 42671014

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).