4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid

C26H28N6O3 — CID 145062296

IUPAC4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
SMILES[H]/N=C/c1ccc(-c2cc(Nc3ccc(C(=O)O)cc3)nc(N3CCOCC3)n2)cc1NC1CCC1
InChIInChI=1S/C26H28N6O3/c27-16-19-5-4-18(14-22(19)28-20-2-1-3-20)23-15-24(29-21-8-6-17(7-9-21)25(33)34)31-26(30-23)32-10-12-35-13-11-32/h4-9,14-16,20,27-28H,1-3,10-13H2,(H,33,34)(H,29,30,31)/b27-16+
InChIKeyASWFXOXKEAMZJM-JVWAILMASA-N
MW472.55 g/mol
LogP4.38
Rot. Bonds8

About 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid

4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 145062296) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
PubChem CID145062296
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
SMILES[H]/N=C/c1ccc(-c2cc(Nc3ccc(C(=O)O)cc3)nc(N3CCOCC3)n2)cc1NC1CCC1
InChIInChI=1S/C26H28N6O3/c27-16-19-5-4-18(14-22(19)28-20-2-1-3-20)23-15-24(29-21-8-6-17(7-9-21)25(33)34)31-26(30-23)32-10-12-35-13-11-32/h4-9,14-16,20,27-28H,1-3,10-13H2,(H,33,34)(H,29,30,31)/b27-16+
InChIKeyASWFXOXKEAMZJM-JVWAILMASA-N
XLogP4.38
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

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
4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
CID 121275994
6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 145062178
methyl 4-[[6-[3-(2-methoxyethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121272534
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561384
methyl 4-[[6-(1-cyclopropylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276037
methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 138656789
methyl 4-[[6-(1-methylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276049
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561383
4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide
CID 121272490
6-[6-(methylamino)-3-pyridinyl]-2-morpholin-4-yl-N-phenylpyrimidin-4-amine
CID 71177854
methyl 5-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridine-2-carboxylate
CID 121276017

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid (CID 145062296) is 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid is [H]/N=C/c1ccc(-c2cc(Nc3ccc(C(=O)O)cc3)nc(N3CCOCC3)n2)cc1NC1CCC1.
What is the InChIKey of 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is ASWFXOXKEAMZJM-JVWAILMASA-N. The full InChI is InChI=1S/C26H28N6O3/c27-16-19-5-4-18(14-22(19)28-20-2-1-3-20)23-15-24(29-21-8-6-17(7-9-21)25(33)34)31-26(30-23)32-10-12-35-13-11-32/h4-9,14-16,20,27-28H,1-3,10-13H2,(H,33,34)(H,29,30,31)/b27-16+.
What are the key properties of 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 472.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 145062296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).