N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C31H28F2N6O — CID 123146776

About N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 123146776) has the molecular formula C31H28F2N6O and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

• Compound Name: N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• PubChem CID: 123146776
• Molecular Formula: C31H28F2N6O
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• SMILES: CCC1CN(c2cc(Nc3c(C)c(-c4ccccn4)nc4cc(F)cc(F)c34)c(-c3cncc(OC)c3)cn2)C1
• InChI: InChI=1S/C31H28F2N6O/c1-4-19-16-39(17-19)28-12-26(23(15-36-28)20-9-22(40-3)14-34-13-20)37-31-18(2)30(25-7-5-6-8-35-25)38-27-11-21(32)10-24(33)29(27)31/h5-15,19H,4,16-17H2,1-3H3,(H,36,37,38)
• InChIKey: VIIOVUXEDWADGQ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The IUPAC name of N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 123146776) is N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

What is the SMILES notation for N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The canonical SMILES for N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is CCC1CN(c2cc(Nc3c(C)c(-c4ccccn4)nc4cc(F)cc(F)c34)c(-c3cncc(OC)c3)cn2)C1.

What is the InChIKey of N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The InChIKey is VIIOVUXEDWADGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O/c1-4-19-16-39(17-19)28-12-26(23(15-36-28)20-9-22(40-3)14-34-13-20)37-31-18(2)30(25-7-5-6-8-35-25)38-27-11-21(32)10-24(33)29(27)31/h5-15,19H,4,16-17H2,1-3H3,(H,36,37,38).

What are the key properties of N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 538.60 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-ethylazetidin-1-yl)-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 123146776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).