6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine

C25H26N8O2 — CID 145062330

IUPAC6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILES[H]/N=C/c1ccc(-c2cc(Nc3ccc(-c4noc(C)n4)cc3)nc(N3CCOCC3)n2)cc1NC
InChIInChI=1S/C25H26N8O2/c1-16-28-24(32-35-16)17-5-7-20(8-6-17)29-23-14-22(18-3-4-19(15-26)21(13-18)27-2)30-25(31-23)33-9-11-34-12-10-33/h3-8,13-15,26-27H,9-12H2,1-2H3,(H,29,30,31)/b26-15+
InChIKeyMMFRHTZLFNEWME-CVKSISIWSA-N
MW470.54 g/mol
LogP4.12
Rot. Bonds7

About 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine

6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 145062330) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID145062330
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILES[H]/N=C/c1ccc(-c2cc(Nc3ccc(-c4noc(C)n4)cc3)nc(N3CCOCC3)n2)cc1NC
InChIInChI=1S/C25H26N8O2/c1-16-28-24(32-35-16)17-5-7-20(8-6-17)29-23-14-22(18-3-4-19(15-26)21(13-18)27-2)30-25(31-23)33-9-11-34-12-10-33/h3-8,13-15,26-27H,9-12H2,1-2H3,(H,29,30,31)/b26-15+
InChIKeyMMFRHTZLFNEWME-CVKSISIWSA-N
XLogP4.12
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
CID 145062296
6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 145062178
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561384
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561383
6-[6-(methylamino)-3-pyridinyl]-2-morpholin-4-yl-N-phenylpyrimidin-4-amine
CID 71177854
methyl 4-[[6-[3-(2-methoxyethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121272534
N-(2-methylphenyl)-2-morpholin-4-yl-6-phenylpyrimidin-4-amine
CID 112935530
6-(2-aminopyrimidin-5-yl)-N-(4-methoxyphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 59507485
methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 138656789
4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
CID 121275994
methyl 4-[[6-(1-cyclopropylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276037
methyl 4-[[6-(1-methylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276049

Frequently Asked Questions

What is the IUPAC name of 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine (CID 145062330) is 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine is [H]/N=C/c1ccc(-c2cc(Nc3ccc(-c4noc(C)n4)cc3)nc(N3CCOCC3)n2)cc1NC.
What is the InChIKey of 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is MMFRHTZLFNEWME-CVKSISIWSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-16-28-24(32-35-16)17-5-7-20(8-6-17)29-23-14-22(18-3-4-19(15-26)21(13-18)27-2)30-25(31-23)33-9-11-34-12-10-33/h3-8,13-15,26-27H,9-12H2,1-2H3,(H,29,30,31)/b26-15+.
What are the key properties of 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine?
6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 470.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 145062330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).