1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine

C81H92F2N32O6 — CID 157381445

About 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine

1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 157381445) has the molecular formula C81H92F2N32O6 and a molecular weight of 1647.84 g/mol. Its IUPAC name is 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 157381445
• Molecular Formula: C81H92F2N32O6
• Molecular Weight: 1647.84 g/mol
• Exact Mass: 1646.78
• IUPAC Name: 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: CN(C)CCNc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ccn1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4cc(OC)ccc4C)ncn3)n2)c(F)c1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4cc(OC)ccc4OC)ncn3)n2)c(F)c1.Nc1nc(Nc2ccc(CN3CCCC3)cc2)nn1-c1ccccn1
• InChI: InChI=1S/C21H21FN8O3.C21H21FN8O2.C21H29N9O.C18H21N7/c1-31-12-4-6-15(14(22)8-12)27-21-28-20(23)30(29-21)19-10-18(24-11-25-19)26-16-9-13(32-2)5-7-17(16)33-3;1-12-4-5-14(32-3)9-17(12)26-18-10-19(25-11-24-18)30-20(23)28-21(29-30)27-16-7-6-13(31-2)8-15(16)22;1-28(2)10-9-24-19-15-18(7-8-23-19)30-20(22)26-21(27-30)25-16-3-5-17(6-4-16)29-11-13-31-14-12-29;19-17-22-18(23-25(17)16-5-1-2-10-20-16)21-15-8-6-14(7-9-15)13-24-11-3-4-12-24/h4-11H,1-3H3,(H,24,25,26)(H3,23,27,28,29);4-11H,1-3H3,(H,24,25,26)(H3,23,27,28,29);3-8,15H,9-14H2,1-2H3,(H,23,24)(H3,22,25,26,27);1-2,5-10H,3-4,11-13H2,(H3,19,21,22,23)
• InChIKey: BKXVBVOYZGOEJH-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 453.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1647.84
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

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-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 157381445) is 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine is CN(C)CCNc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ccn1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4cc(OC)ccc4C)ncn3)n2)c(F)c1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4cc(OC)ccc4OC)ncn3)n2)c(F)c1.Nc1nc(Nc2ccc(CN3CCCC3)cc2)nn1-c1ccccn1.

What is the InChIKey of 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is BKXVBVOYZGOEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O3.C21H21FN8O2.C21H29N9O.C18H21N7/c1-31-12-4-6-15(14(22)8-12)27-21-28-20(23)30(29-21)19-10-18(24-11-25-19)26-16-9-13(32-2)5-7-17(16)33-3;1-12-4-5-14(32-3)9-17(12)26-18-10-19(25-11-24-18)30-20(23)28-21(29-30)27-16-7-6-13(31-2)8-15(16)22;1-28(2)10-9-24-19-15-18(7-8-23-19)30-20(22)26-21(27-30)25-16-3-5-17(6-4-16)29-11-13-31-14-12-29;19-17-22-18(23-25(17)16-5-1-2-10-20-16)21-15-8-6-14(7-9-15)13-24-11-3-4-12-24/h4-11H,1-3H3,(H,24,25,26)(H3,23,27,28,29);4-11H,1-3H3,(H,24,25,26)(H3,23,27,28,29);3-8,15H,9-14H2,1-2H3,(H,23,24)(H3,22,25,26,27);1-2,5-10H,3-4,11-13H2,(H3,19,21,22,23).

What are the key properties of 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?

1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1647.84 g/mol, XLogP of 11.27, 28 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-methoxyphenyl)-1-[6-(5-methoxy-2-methylanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157381445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).