[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C58H65F2N23O7 — CID 159200769

About [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 159200769) has the molecular formula C58H65F2N23O7 and a molecular weight of 1234.31 g/mol. Its IUPAC name is [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 159200769
• Molecular Formula: C58H65F2N23O7
• Molecular Weight: 1234.31 g/mol
• Exact Mass: 1233.54
• IUPAC Name: [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(N2CCC[C@@H](CO)C2)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(=O)N2CCOCC2)cn1.Nc1nc(Nc2cccc3c2OC(F)(F)O3)nn1-c1ccccn1
• InChI: InChI=1S/C22H29N9O2.C22H26N8O3.C14H10F2N6O2/c23-21-27-22(26-17-3-5-18(6-4-17)29-8-10-33-11-9-29)28-31(21)20-12-19(24-15-25-20)30-7-1-2-16(13-30)14-32;23-21-26-22(25-17-2-4-18(5-3-17)28-7-11-32-12-8-28)27-30(21)19-6-1-16(15-24-19)20(31)29-9-13-33-14-10-29;15-14(16)23-9-5-3-4-8(11(9)24-14)19-13-20-12(17)22(21-13)10-6-1-2-7-18-10/h3-6,12,15-16,32H,1-2,7-11,13-14H2,(H3,23,26,27,28);1-6,15H,7-14H2,(H3,23,25,26,27);1-7H,(H3,17,19,20,21)/t16-;;/m1../s1
• InChIKey: KPGJCJHRCCNNHM-GGMCWBHBSA-N
• XLogP: 5.04
• TPSA: 354.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1234.31
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 159200769) is [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(N2CCC[C@@H](CO)C2)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(=O)N2CCOCC2)cn1.Nc1nc(Nc2cccc3c2OC(F)(F)O3)nn1-c1ccccn1.

What is the InChIKey of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is KPGJCJHRCCNNHM-GGMCWBHBSA-N. The full InChI is InChI=1S/C22H29N9O2.C22H26N8O3.C14H10F2N6O2/c23-21-27-22(26-17-3-5-18(6-4-17)29-8-10-33-11-9-29)28-31(21)20-12-19(24-15-25-20)30-7-1-2-16(13-30)14-32;23-21-26-22(25-17-2-4-18(5-3-17)28-7-11-32-12-8-28)27-30(21)19-6-1-16(15-24-19)20(31)29-9-13-33-14-10-29;15-14(16)23-9-5-3-4-8(11(9)24-14)19-13-20-12(17)22(21-13)10-6-1-2-7-18-10/h3-6,12,15-16,32H,1-2,7-11,13-14H2,(H3,23,26,27,28);1-6,15H,7-14H2,(H3,23,25,26,27);1-7H,(H3,17,19,20,21)/t16-;;/m1../s1.

What are the key properties of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1234.31 g/mol, XLogP of 5.04, 14 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone;[(3R)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol;3-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159200769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).