8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one

C27H23ClN2O2 — CID 174170919

About 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one

8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one (PubChem CID 174170919) has the molecular formula C27H23ClN2O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one.

Molecular Properties

• Compound Name: 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one
• PubChem CID: 174170919
• Molecular Formula: C27H23ClN2O2
• Molecular Weight: 442.95 g/mol
• Exact Mass: 442.14
• IUPAC Name: 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one
• SMILES: C#Cc1cccc(-c2oc3c([C@@H](C)Nc4ccc(Cl)nc4C)cc(C)cc3c(=O)c2C)c1
• InChI: InChI=1S/C27H23ClN2O2/c1-6-19-8-7-9-20(14-19)26-16(3)25(31)22-13-15(2)12-21(27(22)32-26)17(4)29-23-10-11-24(28)30-18(23)5/h1,7-14,17,29H,2-5H3/t17-/m1/s1
• InChIKey: OJVJYDNUKOTHPI-QGZVFWFLSA-N
• XLogP: 6.59
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.95
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one?

The IUPAC name of 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one (CID 174170919) is 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one.

What is the SMILES notation for 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one?

The canonical SMILES for 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one is C#Cc1cccc(-c2oc3c([C@@H](C)Nc4ccc(Cl)nc4C)cc(C)cc3c(=O)c2C)c1.

What is the InChIKey of 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one?

The InChIKey is OJVJYDNUKOTHPI-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23ClN2O2/c1-6-19-8-7-9-20(14-19)26-16(3)25(31)22-13-15(2)12-21(27(22)32-26)17(4)29-23-10-11-24(28)30-18(23)5/h1,7-14,17,29H,2-5H3/t17-/m1/s1.

What are the key properties of 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one?

8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one has a molecular weight of 442.95 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one is sourced from PubChem (CID 174170919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).