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

C88H116N40O7 — CID 157204945

About 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 157204945) 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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 157204945
• 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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CCN1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CCOC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CN1CCN(c2cc(-n3nc(N)nc3Nc3ccc(N4CCOCC4)cc3)ncn2)CC1
• 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;1-2-29-7-9-31(10-8-29)19-15-20(25-16-24-19)32-21(23)27-22(28-32)26-17-3-5-18(6-4-17)30-11-13-33-14-12-30;1-28-6-8-30(9-7-28)18-14-19(24-15-23-18)31-21(26-20(22)27-31)25-16-2-4-17(5-3-16)29-10-12-32-13-11-29/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);3-6,15-16H,2,7-14H2,1H3,(H3,23,26,27,28);2-5,14-15H,6-13H2,1H3,(H3,22,25,26,27)
• InChIKey: ARFXULCPFKCYMR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 497.33 Ų
• H-Bond Donors: 8
• 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	4.72
H-Bond Donors ≤ 5	8
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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 157204945) is 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is CC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CCN1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CCOC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CN1CCN(c2cc(-n3nc(N)nc3Nc3ccc(N4CCOCC4)cc3)ncn2)CC1.

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

The InChIKey is ARFXULCPFKCYMR-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;1-2-29-7-9-31(10-8-29)19-15-20(25-16-24-19)32-21(23)27-22(28-32)26-17-3-5-18(6-4-17)30-11-13-33-14-12-30;1-28-6-8-30(9-7-28)18-14-19(24-15-23-18)31-21(26-20(22)27-31)25-16-2-4-17(5-3-16)29-10-12-32-13-11-29/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);3-6,15-16H,2,7-14H2,1H3,(H3,23,26,27,28);2-5,14-15H,6-13H2,1H3,(H3,22,25,26,27).

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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1846.17 g/mol, XLogP of 4.72, 22 rotatable bonds, 8 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;ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate;1-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157204945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).