6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine

C28H39F2N7O2 — CID 162562981

About 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine

6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 162562981) has the molecular formula C28H39F2N7O2 and a molecular weight of 543.66 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 162562981
• Molecular Formula: C28H39F2N7O2
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.31
• IUPAC Name: 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
• SMILES: CCN(CC)c1cc(-n2c(C(F)F)nc3c(OC)cccc32)nc(NCC2CCN(C3CCOCC3)CC2)n1
• InChI: InChI=1S/C28H39F2N7O2/c1-4-35(5-2)23-17-24(37-21-7-6-8-22(38-3)25(21)34-27(37)26(29)30)33-28(32-23)31-18-19-9-13-36(14-10-19)20-11-15-39-16-12-20/h6-8,17,19-20,26H,4-5,9-16,18H2,1-3H3,(H,31,32,33)
• InChIKey: MITMNJITPQEESO-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine (CID 162562981) is 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine is CCN(CC)c1cc(-n2c(C(F)F)nc3c(OC)cccc32)nc(NCC2CCN(C3CCOCC3)CC2)n1.

What is the InChIKey of 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine?

The InChIKey is MITMNJITPQEESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N7O2/c1-4-35(5-2)23-17-24(37-21-7-6-8-22(38-3)25(21)34-27(37)26(29)30)33-28(32-23)31-18-19-9-13-36(14-10-19)20-11-15-39-16-12-20/h6-8,17,19-20,26H,4-5,9-16,18H2,1-3H3,(H,31,32,33).

What are the key properties of 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine?

6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 543.66 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-4-N,4-N-diethyl-2-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162562981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).