(Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride

C23H24ClFN4O2 — CID 169269065

About (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride

(Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride (PubChem CID 169269065) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride.

Molecular Properties

• Compound Name: (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride
• PubChem CID: 169269065
• Molecular Formula: C23H24ClFN4O2
• Molecular Weight: 442.92 g/mol
• Exact Mass: 442.16
• IUPAC Name: (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride
• SMILES: C/N=C(F)/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C)cc(C)cc2c(=O)c1C
• InChI: InChI=1S/C23H24ClFN4O2/c1-11-8-15(13(3)28-18-6-7-19(24)29-14(18)4)22-16(9-11)20(30)12(2)21(31-22)17(10-26)23(25)27-5/h6-10,13,28H,26H2,1-5H3/b17-10-,27-23-
• InChIKey: SOJOIGFVZGQVDS-YCBGOBGSSA-N
• XLogP: 5.24
• TPSA: 93.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.92
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride?

The IUPAC name of (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride (CID 169269065) is (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride.

What is the SMILES notation for (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride?

The canonical SMILES for (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride is C/N=C(F)/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C)cc(C)cc2c(=O)c1C.

What is the InChIKey of (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride?

The InChIKey is SOJOIGFVZGQVDS-YCBGOBGSSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-11-8-15(13(3)28-18-6-7-19(24)29-14(18)4)22-16(9-11)20(30)12(2)21(31-22)17(10-26)23(25)27-5/h6-10,13,28H,26H2,1-5H3/b17-10-,27-23-.

What are the key properties of (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride?

(Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride has a molecular weight of 442.92 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride is sourced from PubChem (CID 169269065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).