1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone

C26H28N6O2 — CID 117083990

IUPAC1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(C(C)C)c3n2)c1
InChIInChI=1S/C26H28N6O2/c1-17(2)32-16-27-23-25(28-21-7-9-22(10-8-21)31-11-13-34-14-12-31)29-24(30-26(23)32)20-6-4-5-19(15-20)18(3)33/h4-10,15-17H,11-14H2,1-3H3,(H,28,29,30)
InChIKeyKTVUVFIUTUFLNZ-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.86
Rot. Bonds6

About 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone

1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone (PubChem CID 117083990) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
PubChem CID117083990
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(C(C)C)c3n2)c1
InChIInChI=1S/C26H28N6O2/c1-17(2)32-16-27-23-25(28-21-7-9-22(10-8-21)31-11-13-34-14-12-31)29-24(30-26(23)32)20-6-4-5-19(15-20)18(3)33/h4-10,15-17H,11-14H2,1-3H3,(H,28,29,30)
InChIKeyKTVUVFIUTUFLNZ-UHFFFAOYSA-N
XLogP4.86
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543
6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117082186
4-[[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 117081628
N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine
CID 117081365
2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117081196
2-N-(2-morpholin-4-ylethyl)-6-N-(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117082508
1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone
CID 117084022
9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-phenylpurin-6-amine
CID 117085834
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 25053058
2-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
CID 117079432
1-[3-(6-morpholin-4-yl-1,2,4,5-tetrazin-3-yl)phenyl]ethanone
CID 16679907
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
CID 71745026

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone (CID 117083990) is 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone?
The InChIKey is KTVUVFIUTUFLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-17(2)32-16-27-23-25(28-21-7-9-22(10-8-21)31-11-13-34-14-12-31)29-24(30-26(23)32)20-6-4-5-19(15-20)18(3)33/h4-10,15-17H,11-14H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone?
1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone has a molecular weight of 456.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117083990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).