1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C81H101F2N37O2 — CID 158893067

About 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 158893067) has the molecular formula C81H101F2N37O2 and a molecular weight of 1662.95 g/mol. Its IUPAC name is 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 158893067
• Molecular Formula: C81H101F2N37O2
• Molecular Weight: 1662.95 g/mol
• Exact Mass: 1661.89
• IUPAC Name: 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CN(C)CCNc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.COc1ccccc1Nc1nc(N)n(-c2cc(N3CCN(C4CC4)CC3)ncn2)n1.Nc1nc(Nc2ccc(F)cc2F)nn1-c1cc(N2CCN(C3CC3)CC2)ncn1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(N2CCN(C3CC3)CC2)ncn1
• InChI: InChI=1S/C22H27N9.C20H28N10O.C20H25N9O.C19H21F2N9/c23-21-27-22(26-18-6-2-4-15-3-1-5-17(15)18)28-31(21)20-13-19(24-14-25-20)30-11-9-29(10-12-30)16-7-8-16;1-28(2)8-7-22-17-13-18(24-14-23-17)30-19(21)26-20(27-30)25-15-3-5-16(6-4-15)29-9-11-31-12-10-29;1-30-16-5-3-2-4-15(16)24-20-25-19(21)29(26-20)18-12-17(22-13-23-18)28-10-8-27(9-11-28)14-6-7-14;20-12-1-4-15(14(21)9-12)25-19-26-18(22)30(27-19)17-10-16(23-11-24-17)29-7-5-28(6-8-29)13-2-3-13/h2,4,6,13-14,16H,1,3,5,7-12H2,(H3,23,26,27,28);3-6,13-14H,7-12H2,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-5,12-14H,6-11H2,1H3,(H3,21,24,25,26);1,4,9-11,13H,2-3,5-8H2,(H3,22,25,26,27)
• InChIKey: JEMCMCAZTBNRAL-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 434.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1662.95
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

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-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 158893067) is 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is CN(C)CCNc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.COc1ccccc1Nc1nc(N)n(-c2cc(N3CCN(C4CC4)CC3)ncn2)n1.Nc1nc(Nc2ccc(F)cc2F)nn1-c1cc(N2CCN(C3CC3)CC2)ncn1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(N2CCN(C3CC3)CC2)ncn1.

What is the InChIKey of 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is JEMCMCAZTBNRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9.C20H28N10O.C20H25N9O.C19H21F2N9/c23-21-27-22(26-18-6-2-4-15-3-1-5-17(15)18)28-31(21)20-13-19(24-14-25-20)30-11-9-29(10-12-30)16-7-8-16;1-28(2)8-7-22-17-13-18(24-14-23-17)30-19(21)26-20(27-30)25-15-3-5-16(6-4-15)29-9-11-31-12-10-29;1-30-16-5-3-2-4-15(16)24-20-25-19(21)29(26-20)18-12-17(22-13-23-18)28-10-8-27(9-11-28)14-6-7-14;20-12-1-4-15(14(21)9-12)25-19-26-18(22)30(27-19)17-10-16(23-11-24-17)29-7-5-28(6-8-29)13-2-3-13/h2,4,6,13-14,16H,1,3,5,7-12H2,(H3,23,26,27,28);3-6,13-14H,7-12H2,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-5,12-14H,6-11H2,1H3,(H3,21,24,25,26);1,4,9-11,13H,2-3,5-8H2,(H3,22,25,26,27).

What are the key properties of 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1662.95 g/mol, XLogP of 6.97, 24 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158893067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).