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

C99H118F2N44O — CID 159376694

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

1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 159376694) has the molecular formula C99H118F2N44O and a molecular weight of 1978.34 g/mol. Its IUPAC name is 1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 159376694
• Molecular Formula: C99H118F2N44O
• Molecular Weight: 1978.34 g/mol
• Exact Mass: 1977.05
• IUPAC Name: 1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-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(NCCN3CCCC3)ncn2)n1.Nc1nc(Nc2ccc(F)cc2F)nn1-c1cc(NCCN2CCCC2)ncn1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(NCCN2CCCC2)ncn1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(Nc2ccccc2)ncn1
• InChI: InChI=1S/C21H27N9.C21H20N8.C20H25N9.C19H25N9O.C18H21F2N9/c22-20-27-21(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;22-20-27-21(26-17-11-5-7-14-6-4-10-16(14)17)28-29(20)19-12-18(23-13-24-19)25-15-8-2-1-3-9-15;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;1-29-15-7-3-2-6-14(15)24-19-25-18(20)28(26-19)17-12-16(22-13-23-17)21-8-11-27-9-4-5-10-27;19-12-3-4-14(13(20)9-12)25-18-26-17(21)29(27-18)16-10-15(23-11-24-16)22-5-8-28-6-1-2-7-28/h4,6,8,13-14H,1-3,5,7,9-12H2,(H,23,24,25)(H3,22,26,27,28);1-3,5,7-9,11-13H,4,6,10H2,(H,23,24,25)(H3,22,26,27,28);3,5,7,12-13H,2,4,6,8-11H2,1H3,(H3,21,24,25,26);2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,21,22,23)(H3,20,24,25,26);3-4,9-11H,1-2,5-8H2,(H,22,23,24)(H3,21,25,26,27)
• InChIKey: LKKDXUUUHCZLGZ-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 546.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 31
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1978.34
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

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

The IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (CID 159376694) is 1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

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

The canonical SMILES for 1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-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(NCCN3CCCC3)ncn2)n1.Nc1nc(Nc2ccc(F)cc2F)nn1-c1cc(NCCN2CCCC2)ncn1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(NCCN2CCCC2)ncn1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1cc(Nc2ccccc2)ncn1.

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

The InChIKey is LKKDXUUUHCZLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9.C21H20N8.C20H25N9.C19H25N9O.C18H21F2N9/c22-20-27-21(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;22-20-27-21(26-17-11-5-7-14-6-4-10-16(14)17)28-29(20)19-12-18(23-13-24-19)25-15-8-2-1-3-9-15;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;1-29-15-7-3-2-6-14(15)24-19-25-18(20)28(26-19)17-12-16(22-13-23-17)21-8-11-27-9-4-5-10-27;19-12-3-4-14(13(20)9-12)25-18-26-17(21)29(27-18)16-10-15(23-11-24-16)22-5-8-28-6-1-2-7-28/h4,6,8,13-14H,1-3,5,7,9-12H2,(H,23,24,25)(H3,22,26,27,28);1-3,5,7-9,11-13H,4,6,10H2,(H,23,24,25)(H3,22,26,27,28);3,5,7,12-13H,2,4,6,8-11H2,1H3,(H3,21,24,25,26);2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,21,22,23)(H3,20,24,25,26);3-4,9-11H,1-2,5-8H2,(H,22,23,24)(H3,21,25,26,27).

What are the key properties of 1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1978.34 g/mol, XLogP of 11.69, 31 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-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;3-N-(2-methoxyphenyl)-1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159376694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).