2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde

C26H30N8O2 — CID 134288234

IUPAC2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde
SMILESCCCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C=O)cn4)n(C)c3n2)cc1
InChIInChI=1S/C26H30N8O2/c1-4-5-18-6-8-20(9-7-18)23-30-24-22(25(31-23)34-10-12-36-13-11-34)29-21(33(24)3)16-32(2)26-27-14-19(17-35)15-28-26/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3
InChIKeyHZCJYBGBOTVMOR-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.06
Rot. Bonds8

About 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde

2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde (PubChem CID 134288234) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde
PubChem CID134288234
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde
SMILESCCCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C=O)cn4)n(C)c3n2)cc1
InChIInChI=1S/C26H30N8O2/c1-4-5-18-6-8-20(9-7-18)23-30-24-22(25(31-23)34-10-12-36-13-11-34)29-21(33(24)3)16-32(2)26-27-14-19(17-35)15-28-26/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3
InChIKeyHZCJYBGBOTVMOR-UHFFFAOYSA-N
XLogP3.06
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde
CID 134288227
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)-9-methylpurin-8-yl]methyl-methylamino]pyrimidine-5-carbaldehyde
CID 134288188
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
N-hydroxy-2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648343
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-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648342
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide
CID 149112362
ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 145172448
amino 2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate;amino 2-[[2-(furan-2-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate;amino 2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate;amino 2-[[2-(4-methoxyphenyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate;amino 2-[methyl-[[9-methyl-2-(3-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxylate;amino 2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxylate
CID 158057707
(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118374622
(E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide
CID 145172477

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde (CID 134288234) is 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde is CCCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C=O)cn4)n(C)c3n2)cc1.
What is the InChIKey of 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde?
The InChIKey is HZCJYBGBOTVMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-4-5-18-6-8-20(9-7-18)23-30-24-22(25(31-23)34-10-12-36-13-11-34)29-21(33(24)3)16-32(2)26-27-14-19(17-35)15-28-26/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3.
What are the key properties of 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde?
2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde has a molecular weight of 486.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 134288234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).