4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride

C44H44N10O5 — CID 159314126

About 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride

4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride (PubChem CID 159314126) has the molecular formula C44H44N10O5 and a molecular weight of 794.91 g/mol. Its IUPAC name is 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride.

Molecular Properties

• Compound Name: 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride
• PubChem CID: 159314126
• Molecular Formula: C44H44N10O5
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.36
• IUPAC Name: 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride
• SMILES: Cc1noc(-c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)n1.O=C(O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.[H][3H]
• InChI: InChI=1S/C23H22N6O2.C21H20N4O3.H2/c1-16-25-22(31-28-16)18-4-2-17(3-5-18)21-10-11-24-23(27-21)26-19-6-8-20(9-7-19)29-12-14-30-15-13-29;26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25;/h2-11H,12-15H2,1H3,(H,24,26,27);1-10H,11-14H2,(H,26,27)(H,22,23,24);1H/i;;1+2
• InChIKey: LCXQAUZNGPIKJM-NGAFWABFSA-N
• XLogP: 7.75
• TPSA: 176.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride?

The IUPAC name of 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride (CID 159314126) is 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride.

What is the SMILES notation for 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride?

The canonical SMILES for 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride is Cc1noc(-c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)n1.O=C(O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.[H][3H].

What is the InChIKey of 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride?

The InChIKey is LCXQAUZNGPIKJM-NGAFWABFSA-N. The full InChI is InChI=1S/C23H22N6O2.C21H20N4O3.H2/c1-16-25-22(31-28-16)18-4-2-17(3-5-18)21-10-11-24-23(27-21)26-19-6-8-20(9-7-19)29-12-14-30-15-13-29;26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25;/h2-11H,12-15H2,1H3,(H,24,26,27);1-10H,11-14H2,(H,26,27)(H,22,23,24);1H/i;;1+2.

What are the key properties of 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride?

4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride has a molecular weight of 794.91 g/mol, XLogP of 7.75, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride is sourced from PubChem (CID 159314126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).