6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine

C31H27N7 — CID 157043799

About 6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine

6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine (PubChem CID 157043799) has the molecular formula C31H27N7 and a molecular weight of 497.61 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
• PubChem CID: 157043799
• Molecular Formula: C31H27N7
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.23
• IUPAC Name: 6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
• SMILES: Cc1cc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccc(N7CCC7)cc56)cc4)[nH]c3c2)ccn1
• InChI: InChI=1S/C31H27N7/c1-20-17-24(11-13-32-20)34-23-7-9-29-30(18-23)37-31(36-29)21-3-5-22(6-4-21)35-28-12-14-33-27-10-8-25(19-26(27)28)38-15-2-16-38/h3-14,17-19H,2,15-16H2,1H3,(H,32,34)(H,33,35)(H,36,37)
• InChIKey: RAZIKTGGZFPJSN-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine (CID 157043799) is 6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine.

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

The canonical SMILES for 6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine is Cc1cc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccc(N7CCC7)cc56)cc4)[nH]c3c2)ccn1.

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

The InChIKey is RAZIKTGGZFPJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7/c1-20-17-24(11-13-32-20)34-23-7-9-29-30(18-23)37-31(36-29)21-3-5-22(6-4-21)35-28-12-14-33-27-10-8-25(19-26(27)28)38-15-2-16-38/h3-14,17-19H,2,15-16H2,1H3,(H,32,34)(H,33,35)(H,36,37).

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

6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine has a molecular weight of 497.61 g/mol, XLogP of 7.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine is sourced from PubChem (CID 157043799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).