N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine

C31H28N8O — CID 166833035

About N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine

N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine (PubChem CID 166833035) has the molecular formula C31H28N8O and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine.

Molecular Properties

• Compound Name: N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine
• PubChem CID: 166833035
• Molecular Formula: C31H28N8O
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine
• SMILES: Cc1cc(Nc2ccc3nc(-c4ccnc(Nc5ccnc6ccc(N7CCOCC7)cc56)c4)[nH]c3c2)ccn1
• InChI: InChI=1S/C31H28N8O/c1-20-16-23(7-10-32-20)35-22-2-4-28-29(18-22)38-31(37-28)21-6-9-34-30(17-21)36-27-8-11-33-26-5-3-24(19-25(26)27)39-12-14-40-15-13-39/h2-11,16-19H,12-15H2,1H3,(H,32,35)(H,37,38)(H,33,34,36)
• InChIKey: LKCUXSSSRIFCJH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine?

The IUPAC name of N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine (CID 166833035) is N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine.

What is the SMILES notation for N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine?

The canonical SMILES for N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine is Cc1cc(Nc2ccc3nc(-c4ccnc(Nc5ccnc6ccc(N7CCOCC7)cc56)c4)[nH]c3c2)ccn1.

What is the InChIKey of N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine?

The InChIKey is LKCUXSSSRIFCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O/c1-20-16-23(7-10-32-20)35-22-2-4-28-29(18-22)38-31(37-28)21-6-9-34-30(17-21)36-27-8-11-33-26-5-3-24(19-25(26)27)39-12-14-40-15-13-39/h2-11,16-19H,12-15H2,1H3,(H,32,35)(H,37,38)(H,33,34,36).

What are the key properties of N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine?

N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine has a molecular weight of 528.62 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine is sourced from PubChem (CID 166833035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).