N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine

C27H24N6O — CID 117081365

IUPACN-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine
SMILESc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C27H24N6O/c1-3-7-20(8-4-1)25-30-26(24-27(31-25)33(19-28-24)23-9-5-2-6-10-23)29-21-11-13-22(14-12-21)32-15-17-34-18-16-32/h1-14,19H,15-18H2,(H,29,30,31)
InChIKeyMTTJFNNUWAFIKW-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.06
Rot. Bonds5

About N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine

N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine (PubChem CID 117081365) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine
PubChem CID117081365
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC NameN-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine
SMILESc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C27H24N6O/c1-3-7-20(8-4-1)25-30-26(24-27(31-25)33(19-28-24)23-9-5-2-6-10-23)29-21-11-13-22(14-12-21)32-15-17-34-18-16-32/h1-14,19H,15-18H2,(H,29,30,31)
InChIKeyMTTJFNNUWAFIKW-UHFFFAOYSA-N
XLogP5.06
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-phenylpurin-6-amine
CID 117085834
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236
2-(4-methoxyphenyl)-N,9-diphenylpurin-6-amine
CID 117085593
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
CID 117083990
6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117082186
2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-yl]amino]ethanol
CID 117081487
4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
CID 117083781
2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-phenylpurin-6-amine
CID 117082236
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
6-methyl-N-(4-morpholin-4-ylphenyl)-2-phenylpyrimidin-4-amine
CID 117085579
2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine (CID 117081365) is N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine is c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine?
The InChIKey is MTTJFNNUWAFIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-3-7-20(8-4-1)25-30-26(24-27(31-25)33(19-28-24)23-9-5-2-6-10-23)29-21-11-13-22(14-12-21)32-15-17-34-18-16-32/h1-14,19H,15-18H2,(H,29,30,31).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine?
N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine has a molecular weight of 448.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine is sourced from PubChem (CID 117081365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).