N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone

C99H114F7N27O7 — CID 158072434

About N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone

N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone (PubChem CID 158072434) has the molecular formula C99H114F7N27O7 and a molecular weight of 1927.17 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
• PubChem CID: 158072434
• Molecular Formula: C99H114F7N27O7
• Molecular Weight: 1927.17 g/mol
• Exact Mass: 1925.93
• IUPAC Name: N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2cc(C)nc3nc(NCc4cccc(C(F)F)c4)nn23)CC1.COc1ccc(CNc2nc3nc(C)cc(C4CCN(C(C)=O)CC4)n3n2)cc1.COc1ccc(CNc2nc3nc(C)cc(C4CCOCC4)n3n2)cc1C(F)F.Cc1cc(C2CCOCC2)n2nc(NCc3cccc(C(F)F)c3)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3ccccc3F)nc2n1
• InChI: InChI=1S/C21H24F2N6O.C21H26N6O2.C20H23F2N5O2.C19H21F2N5O.C18H20FN5O/c1-13-10-18(16-6-8-28(9-7-16)14(2)30)29-21(25-13)26-20(27-29)24-12-15-4-3-5-17(11-15)19(22)23;1-14-12-19(17-8-10-26(11-9-17)15(2)28)27-21(23-14)24-20(25-27)22-13-16-4-6-18(29-3)7-5-16;1-12-9-16(14-5-7-29-8-6-14)27-20(24-12)25-19(26-27)23-11-13-3-4-17(28-2)15(10-13)18(21)22;1-12-9-16(14-5-7-27-8-6-14)26-19(23-12)24-18(25-26)22-11-13-3-2-4-15(10-13)17(20)21;1-12-10-16(13-6-8-25-9-7-13)24-18(21-12)22-17(23-24)20-11-14-4-2-3-5-15(14)19/h3-5,10-11,16,19H,6-9,12H2,1-2H3,(H,24,27);4-7,12,17H,8-11,13H2,1-3H3,(H,22,25);3-4,9-10,14,18H,5-8,11H2,1-2H3,(H,23,26);2-4,9-10,14,17H,5-8,11H2,1H3,(H,22,25);2-5,10,13H,6-9,11H2,1H3,(H,20,23)
• InChIKey: FLZBVOOMDKINTH-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 362.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.17
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?

The IUPAC name of N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone (CID 158072434) is N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?

The canonical SMILES for N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(C)nc3nc(NCc4cccc(C(F)F)c4)nn23)CC1.COc1ccc(CNc2nc3nc(C)cc(C4CCN(C(C)=O)CC4)n3n2)cc1.COc1ccc(CNc2nc3nc(C)cc(C4CCOCC4)n3n2)cc1C(F)F.Cc1cc(C2CCOCC2)n2nc(NCc3cccc(C(F)F)c3)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3ccccc3F)nc2n1.

What is the InChIKey of N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?

The InChIKey is FLZBVOOMDKINTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O.C21H26N6O2.C20H23F2N5O2.C19H21F2N5O.C18H20FN5O/c1-13-10-18(16-6-8-28(9-7-16)14(2)30)29-21(25-13)26-20(27-29)24-12-15-4-3-5-17(11-15)19(22)23;1-14-12-19(17-8-10-26(11-9-17)15(2)28)27-21(23-14)24-20(25-27)22-13-16-4-6-18(29-3)7-5-16;1-12-9-16(14-5-7-29-8-6-14)27-20(24-12)25-19(26-27)23-11-13-3-4-17(28-2)15(10-13)18(21)22;1-12-9-16(14-5-7-27-8-6-14)26-19(23-12)24-18(25-26)22-11-13-3-2-4-15(10-13)17(20)21;1-12-10-16(13-6-8-25-9-7-13)24-18(21-12)22-17(23-24)20-11-14-4-2-3-5-15(14)19/h3-5,10-11,16,19H,6-9,12H2,1-2H3,(H,24,27);4-7,12,17H,8-11,13H2,1-3H3,(H,22,25);3-4,9-10,14,18H,5-8,11H2,1-2H3,(H,23,26);2-4,9-10,14,17H,5-8,11H2,1H3,(H,22,25);2-5,10,13H,6-9,11H2,1H3,(H,20,23).

What are the key properties of N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?

N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone has a molecular weight of 1927.17 g/mol, XLogP of 17.33, 25 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[[3-(difluoromethyl)phenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 158072434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).