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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

C83H104N36O — CID 158547112

About 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 158547112) has the molecular formula C83H104N36O and a molecular weight of 1622.00 g/mol. Its IUPAC name is 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 158547112
• Molecular Formula: C83H104N36O
• Molecular Weight: 1622.00 g/mol
• Exact Mass: 1620.92
• IUPAC Name: 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
• SMILES: CN1CCN(c2cc(-n3nc(Nc4cccc5c4CCC5)nc3N)ncn2)CC1.COc1ccccc1Nc1nc(N)n(-c2cc(N3CCN(C4CC4)CC3)ncn2)n1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(N2CCN(C3CC3)CC2)ncn1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(NCCN2CCCC2)ncn1
• InChI: InChI=1S/C22H27N9.C21H27N9.C20H25N9O.C20H25N9/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;22-20-27-21(26-17-8-4-6-15-5-3-7-16(15)17)28-30(20)19-13-18(24-14-25-19)23-9-12-29-10-1-2-11-29;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;1-27-8-10-28(11-9-27)17-12-18(23-13-22-17)29-19(21)25-20(26-29)24-16-7-3-5-14-4-2-6-15(14)16/h2,4,6,13-14,16H,1,3,5,7-12H2,(H3,23,26,27,28);4,6,8,13-14H,1-3,5,7,9-12H2,(H,23,24,25)(H3,22,26,27,28);2-5,12-14H,6-11H2,1H3,(H3,21,24,25,26);3,5,7,12-13H,2,4,6,8-11H2,1H3,(H3,21,24,25,26)
• InChIKey: HPGJBBRRAATLQI-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 422.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1622.00
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (CID 158547112) is 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,3-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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is CN1CCN(c2cc(-n3nc(Nc4cccc5c4CCC5)nc3N)ncn2)CC1.COc1ccccc1Nc1nc(N)n(-c2cc(N3CCN(C4CC4)CC3)ncn2)n1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(N2CCN(C3CC3)CC2)ncn1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(NCCN2CCCC2)ncn1.

What is the InChIKey of 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The InChIKey is HPGJBBRRAATLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9.C21H27N9.C20H25N9O.C20H25N9/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;22-20-27-21(26-17-8-4-6-15-5-3-7-16(15)17)28-30(20)19-13-18(24-14-25-19)23-9-12-29-10-1-2-11-29;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;1-27-8-10-28(11-9-27)17-12-18(23-13-22-17)29-19(21)25-20(26-29)24-16-7-3-5-14-4-2-6-15(14)16/h2,4,6,13-14,16H,1,3,5,7-12H2,(H3,23,26,27,28);4,6,8,13-14H,1-3,5,7,9-12H2,(H,23,24,25)(H3,22,26,27,28);2-5,12-14H,6-11H2,1H3,(H3,21,24,25,26);3,5,7,12-13H,2,4,6,8-11H2,1H3,(H3,21,24,25,26).

What are the key properties of 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1622.00 g/mol, XLogP of 7.84, 22 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 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;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158547112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).