2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

C21H18ClN7O2 — CID 135386472

About 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 135386472) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 135386472
• Molecular Formula: C21H18ClN7O2
• Molecular Weight: 435.88 g/mol
• Exact Mass: 435.12
• IUPAC Name: 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
• SMILES: Cc1nnc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)o1
• InChI: InChI=1S/C21H18ClN7O2/c1-11(21-28-27-12(2)31-21)25-17-9-19(30)29(3)18-5-4-13(8-14(17)18)26-16-6-7-24-20(22)15(16)10-23/h4-9,11,25H,1-3H3,(H,24,26)
• InChIKey: JOZHKUFKFQTMSG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 121.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.88
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (CID 135386472) is 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is Cc1nnc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)o1.

What is the InChIKey of 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?

The InChIKey is JOZHKUFKFQTMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c1-11(21-28-27-12(2)31-21)25-17-9-19(30)29(3)18-5-4-13(8-14(17)18)26-16-6-7-24-20(22)15(16)10-23/h4-9,11,25H,1-3H3,(H,24,26).

What are the key properties of 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?

2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 435.88 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135386472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).