1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one

About 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one

1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (PubChem CID 58207749) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name	1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
PubChem CID	58207749
Molecular Formula	C27H31FN4O2S
Molecular Weight	494.64 g/mol
Exact Mass	494.22
IUPAC Name	1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
SMILES	CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)n1C
InChI	InChI=1S/C27H31FN4O2S/c1-5-9-29-15-19-16-31-27(32(19)4)25-14-22-26(35-25)24(8-10-30-22)34-23-7-6-18(13-21(23)28)12-20(33)11-17(2)3/h6-8,10,13-14,16-17,29H,5,9,11-12,15H2,1-4H3
InChIKey	PRKHQMWFIREHKU-UHFFFAOYSA-N
XLogP	6.29
TPSA	69.04 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (CID 58207749) is 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.

What is the SMILES notation for 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?

The canonical SMILES for 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one is CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)n1C.

What is the InChIKey of 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?

The InChIKey is PRKHQMWFIREHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-5-9-29-15-19-16-31-27(32(19)4)25-14-22-26(35-25)24(8-10-30-22)34-23-7-6-18(13-21(23)28)12-20(33)11-17(2)3/h6-8,10,13-14,16-17,29H,5,9,11-12,15H2,1-4H3.

What are the key properties of 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?

1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one has a molecular weight of 494.64 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one is sourced from PubChem (CID 58207749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).