4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C30H34F2N8O — CID 138751200

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 138751200) has the molecular formula C30H34F2N8O and a molecular weight of 560.65 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
• PubChem CID: 138751200
• Molecular Formula: C30H34F2N8O
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.28
• IUPAC Name: 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
• SMILES: CC(C)(Cc1ccc#cc1C1CCNCC1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
• InChI: InChI=1S/C30H34F2N8O/c1-30(2,19-21-7-3-4-8-22(21)20-11-13-33-14-12-20)38-27-35-28(39-15-17-41-18-16-39)37-29(36-27)40-24-10-6-5-9-23(24)34-26(40)25(31)32/h3,5-7,9-10,20,25,33H,11-19H2,1-2H3,(H,35,36,37,38)
• InChIKey: NBMDXOKYJOXORL-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 138751200) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccc#cc1C1CCNCC1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.

What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The InChIKey is NBMDXOKYJOXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O/c1-30(2,19-21-7-3-4-8-22(21)20-11-13-33-14-12-20)38-27-35-28(39-15-17-41-18-16-39)37-29(36-27)40-24-10-6-5-9-23(24)34-26(40)25(31)32/h3,5-7,9-10,20,25,33H,11-19H2,1-2H3,(H,35,36,37,38).

What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 560.65 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylcyclohexa-1,5-dien-3-yn-1-yl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 138751200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).