3-[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)pyridine-2,5-diamine

C28H34F2N10O2 — CID 66852469

About 3-[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)pyridine-2,5-diamine

3-[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)pyridine-2,5-diamine (PubChem CID 66852469) has the molecular formula C28H34F2N10O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is 3-[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)pyridine-2,5-diamine.

Molecular Properties

• Compound Name: 3-[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)pyridine-2,5-diamine
• PubChem CID: 66852469
• Molecular Formula: C28H34F2N10O2
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.28
• IUPAC Name: 3-[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)pyridine-2,5-diamine
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(-c2cc(N)cnc2N(C)C2CCN(C)CC2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C28H34F2N10O2/c1-37-9-7-18(8-10-37)38(2)25-19(15-17(31)16-32-25)24-34-27(39-11-13-42-14-12-39)36-28(35-24)40-20-5-4-6-21(41-3)22(20)33-26(40)23(29)30/h4-6,15-16,18,23H,7-14,31H2,1-3H3
• InChIKey: JYJNZFNXDHZPQN-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 123.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[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)pyridine-2,5-diamine?

The IUPAC name of 3-[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)pyridine-2,5-diamine (CID 66852469) is 3-[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)pyridine-2,5-diamine.

What is the SMILES notation for 3-[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)pyridine-2,5-diamine?

The canonical SMILES for 3-[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)pyridine-2,5-diamine is COc1cccc2c1nc(C(F)F)n2-c1nc(-c2cc(N)cnc2N(C)C2CCN(C)CC2)nc(N2CCOCC2)n1.

What is the InChIKey of 3-[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)pyridine-2,5-diamine?

The InChIKey is JYJNZFNXDHZPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N10O2/c1-37-9-7-18(8-10-37)38(2)25-19(15-17(31)16-32-25)24-34-27(39-11-13-42-14-12-39)36-28(35-24)40-20-5-4-6-21(41-3)22(20)33-26(40)23(29)30/h4-6,15-16,18,23H,7-14,31H2,1-3H3.

What are the key properties of 3-[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)pyridine-2,5-diamine?

3-[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)pyridine-2,5-diamine has a molecular weight of 580.64 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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)pyridine-2,5-diamine is sourced from PubChem (CID 66852469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).