1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine

C30H33N9O4 — CID 23535649

About 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine

1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine (PubChem CID 23535649) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine
• PubChem CID: 23535649
• Molecular Formula: C30H33N9O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.27
• IUPAC Name: 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine
• SMILES: COc1cc(Nc2ncnc(-n3c(NCc4ccccn4)nc4ccccc43)n2)cc(OC)c1OCCN1CCOCC1
• InChI: InChI=1S/C30H33N9O4/c1-40-25-17-22(18-26(41-2)27(25)43-16-13-38-11-14-42-15-12-38)35-28-33-20-34-30(37-28)39-24-9-4-3-8-23(24)36-29(39)32-19-21-7-5-6-10-31-21/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,32,36)(H,33,34,35,37)
• InChIKey: VHQXDOZPOHJIOW-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 133.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine?

The IUPAC name of 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine (CID 23535649) is 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine.

What is the SMILES notation for 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine?

The canonical SMILES for 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine is COc1cc(Nc2ncnc(-n3c(NCc4ccccn4)nc4ccccc43)n2)cc(OC)c1OCCN1CCOCC1.

What is the InChIKey of 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine?

The InChIKey is VHQXDOZPOHJIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-40-25-17-22(18-26(41-2)27(25)43-16-13-38-11-14-42-15-12-38)35-28-33-20-34-30(37-28)39-24-9-4-3-8-23(24)36-29(39)32-19-21-7-5-6-10-31-21/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,32,36)(H,33,34,35,37).

What are the key properties of 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine?

1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine has a molecular weight of 583.65 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 23535649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).