2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine

C25H30N8O — CID 117086163

IUPAC2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
SMILESCN(C)c1cccc(Nc2nc(NCCN3CCOCC3)c3ncn(-c4ccccc4)c3n2)c1
InChIInChI=1S/C25H30N8O/c1-31(2)21-10-6-7-19(17-21)28-25-29-23(26-11-12-32-13-15-34-16-14-32)22-24(30-25)33(18-27-22)20-8-4-3-5-9-20/h3-10,17-18H,11-16H2,1-2H3,(H2,26,28,29,30)
InChIKeyIAVBOMZMILNIEQ-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.37
Rot. Bonds8

About 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine

2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine (PubChem CID 117086163) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
PubChem CID117086163
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
SMILESCN(C)c1cccc(Nc2nc(NCCN3CCOCC3)c3ncn(-c4ccccc4)c3n2)c1
InChIInChI=1S/C25H30N8O/c1-31(2)21-10-6-7-19(17-21)28-25-29-23(26-11-12-32-13-15-34-16-14-32)22-24(30-25)33(18-27-22)20-8-4-3-5-9-20/h3-10,17-18H,11-16H2,1-2H3,(H2,26,28,29,30)
InChIKeyIAVBOMZMILNIEQ-UHFFFAOYSA-N
XLogP3.37
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
1-[2-[6-(benzylamino)-2-[3-(dimethylamino)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079929
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091293
N-(3-morpholin-4-ylpropyl)-9-phenylpurin-6-amine
CID 44726219
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117091753
9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine
CID 117079829
9-phenyl-6-N-propyl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080414
[4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 24762175
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine (CID 117086163) is 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine is CN(C)c1cccc(Nc2nc(NCCN3CCOCC3)c3ncn(-c4ccccc4)c3n2)c1.
What is the InChIKey of 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine?
The InChIKey is IAVBOMZMILNIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-31(2)21-10-6-7-19(17-21)28-25-29-23(26-11-12-32-13-15-34-16-14-32)22-24(30-25)33(18-27-22)20-8-4-3-5-9-20/h3-10,17-18H,11-16H2,1-2H3,(H2,26,28,29,30).
What are the key properties of 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine?
2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine has a molecular weight of 458.57 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine is sourced from PubChem (CID 117086163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).