5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine

C27H33F2N11O2 — CID 123704868

About 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine

5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine (PubChem CID 123704868) has the molecular formula C27H33F2N11O2 and a molecular weight of 581.63 g/mol. Its IUPAC name is 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine.

Molecular Properties

• Compound Name: 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine
• PubChem CID: 123704868
• Molecular Formula: C27H33F2N11O2
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.28
• IUPAC Name: 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(Nc2cnc(N(C)C3CCN(C)CC3)nc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C27H33F2N11O2/c1-37-9-7-18(8-10-37)38(2)25-30-15-17(16-31-25)32-24-34-26(39-11-13-42-14-12-39)36-27(35-24)40-19-5-4-6-20(41-3)21(19)33-23(40)22(28)29/h4-6,15-16,18,22H,7-14H2,1-3H3,(H,32,34,35,36)
• InChIKey: FREGZDUQQILDJI-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 122.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine?

The IUPAC name of 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine (CID 123704868) is 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine.

What is the SMILES notation for 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine?

The canonical SMILES for 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine is COc1cccc2c1nc(C(F)F)n2-c1nc(Nc2cnc(N(C)C3CCN(C)CC3)nc2)nc(N2CCOCC2)n1.

What is the InChIKey of 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine?

The InChIKey is FREGZDUQQILDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N11O2/c1-37-9-7-18(8-10-37)38(2)25-30-15-17(16-31-25)32-24-34-26(39-11-13-42-14-12-39)36-27(35-24)40-19-5-4-6-20(41-3)21(19)33-23(40)22(28)29/h4-6,15-16,18,22H,7-14H2,1-3H3,(H,32,34,35,36).

What are the key properties of 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine?

5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine has a molecular weight of 581.63 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine is sourced from PubChem (CID 123704868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).