2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine

C23H28N4OS — CID 157467746

IUPAC2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine
SMILESCc1ccc(Cc2co/c(=N\CCSCc3ccccc3N(C)C)cc2N)cn1
InChIInChI=1S/C23H28N4OS/c1-17-8-9-18(14-26-17)12-20-15-28-23(13-21(20)24)25-10-11-29-16-19-6-4-5-7-22(19)27(2)3/h4-9,13-15H,10-12,16,24H2,1-3H3/b25-23-
InChIKeyFGWBVXOXDAWBNN-BZZOAKBMSA-N
MW408.57 g/mol
LogP4.06
Rot. Bonds8

About 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine

2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine (PubChem CID 157467746) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine.

Molecular Properties

Compound Name2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine
PubChem CID157467746
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine
SMILESCc1ccc(Cc2co/c(=N\CCSCc3ccccc3N(C)C)cc2N)cn1
InChIInChI=1S/C23H28N4OS/c1-17-8-9-18(14-26-17)12-20-15-28-23(13-21(20)24)25-10-11-29-16-19-6-4-5-7-22(19)27(2)3/h4-9,13-15H,10-12,16,24H2,1-3H3/b25-23-
InChIKeyFGWBVXOXDAWBNN-BZZOAKBMSA-N
XLogP4.06
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine?
The IUPAC name of 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine (CID 157467746) is 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine.
What is the SMILES notation for 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine?
The canonical SMILES for 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine is Cc1ccc(Cc2co/c(=N\CCSCc3ccccc3N(C)C)cc2N)cn1.
What is the InChIKey of 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine?
The InChIKey is FGWBVXOXDAWBNN-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-17-8-9-18(14-26-17)12-20-15-28-23(13-21(20)24)25-10-11-29-16-19-6-4-5-7-22(19)27(2)3/h4-9,13-15H,10-12,16,24H2,1-3H3/b25-23-.
What are the key properties of 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine?
2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine has a molecular weight of 408.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine is sourced from PubChem (CID 157467746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).