1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C88H116N40O7 — CID 160704687

About 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 160704687) has the molecular formula C88H116N40O7 and a molecular weight of 1846.17 g/mol. Its IUPAC name is 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 160704687
• Molecular Formula: C88H116N40O7
• Molecular Weight: 1846.17 g/mol
• Exact Mass: 1845.00
• IUPAC Name: 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CC1CN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CCN1.CCOC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CN(C)C1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)C1
• InChI: InChI=1S/C23H30N10O3.C22H28N10O2.C22H30N10O.C21H28N10O/c1-2-36-23(34)32-9-7-31(8-10-32)19-15-20(26-16-25-19)33-21(24)28-22(29-33)27-17-3-5-18(6-4-17)30-11-13-35-14-12-30;1-16(33)29-6-8-31(9-7-29)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-2-4-18(5-3-17)30-10-12-34-13-11-30;1-29(2)18-7-8-31(14-18)19-13-20(25-15-24-19)32-21(23)27-22(28-32)26-16-3-5-17(6-4-16)30-9-11-33-12-10-30;1-15-13-30(7-6-23-15)18-12-19(25-14-24-18)31-20(22)27-21(28-31)26-16-2-4-17(5-3-16)29-8-10-32-11-9-29/h3-6,15-16H,2,7-14H2,1H3,(H3,24,27,28,29);2-5,14-15H,6-13H2,1H3,(H3,23,26,27,28);3-6,13,15,18H,7-12,14H2,1-2H3,(H3,23,26,27,28);2-5,12,14-15,23H,6-11,13H2,1H3,(H3,22,26,27,28)
• InChIKey: RRBLDAJLPWTORF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 506.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.17
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 160704687) is 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is CC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CC1CN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CCN1.CCOC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CN(C)C1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)C1.

What is the InChIKey of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is RRBLDAJLPWTORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O3.C22H28N10O2.C22H30N10O.C21H28N10O/c1-2-36-23(34)32-9-7-31(8-10-32)19-15-20(26-16-25-19)33-21(24)28-22(29-33)27-17-3-5-18(6-4-17)30-11-13-35-14-12-30;1-16(33)29-6-8-31(9-7-29)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-2-4-18(5-3-17)30-10-12-34-13-11-30;1-29(2)18-7-8-31(14-18)19-13-20(25-15-24-19)32-21(23)27-22(28-32)26-16-3-5-17(6-4-16)30-9-11-33-12-10-30;1-15-13-30(7-6-23-15)18-12-19(25-14-24-18)31-20(22)27-21(28-31)26-16-2-4-17(5-3-16)29-8-10-32-11-9-29/h3-6,15-16H,2,7-14H2,1H3,(H3,24,27,28,29);2-5,14-15H,6-13H2,1H3,(H3,23,26,27,28);3-6,13,15,18H,7-12,14H2,1-2H3,(H3,23,26,27,28);2-5,12,14-15,23H,6-11,13H2,1H3,(H3,22,26,27,28).

What are the key properties of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1846.17 g/mol, XLogP of 4.76, 22 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 160704687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).