1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C28H27FN6O4S — CID 53491470

IUPAC1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOCCNCCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)on5)cc4F)c3s2)nc1
InChIInChI=1S/C28H27FN6O4S/c1-17-13-26(35-39-17)34-28(36)33-19-4-6-23(20(29)14-19)38-24-8-10-31-22-15-25(40-27(22)24)21-5-3-18(16-32-21)7-9-30-11-12-37-2/h3-6,8,10,13-16,30H,7,9,11-12H2,1-2H3,(H2,33,34,35,36)
InChIKeyIFDGRGOORNPJMT-UHFFFAOYSA-N
MW562.63 g/mol
LogP6.01
Rot. Bonds11

About 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 53491470) has the molecular formula C28H27FN6O4S and a molecular weight of 562.63 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID53491470
Molecular FormulaC28H27FN6O4S
Molecular Weight562.63 g/mol
Exact Mass562.18
IUPAC Name1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOCCNCCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)on5)cc4F)c3s2)nc1
InChIInChI=1S/C28H27FN6O4S/c1-17-13-26(35-39-17)34-28(36)33-19-4-6-23(20(29)14-19)38-24-8-10-31-22-15-25(40-27(22)24)21-5-3-18(16-32-21)7-9-30-11-12-37-2/h3-6,8,10,13-16,30H,7,9,11-12H2,1-2H3,(H2,33,34,35,36)
InChIKeyIFDGRGOORNPJMT-UHFFFAOYSA-N
XLogP6.01
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 53491470) is 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is COCCNCCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)on5)cc4F)c3s2)nc1.
What is the InChIKey of 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is IFDGRGOORNPJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4S/c1-17-13-26(35-39-17)34-28(36)33-19-4-6-23(20(29)14-19)38-24-8-10-31-22-15-25(40-27(22)24)21-5-3-18(16-32-21)7-9-30-11-12-37-2/h3-6,8,10,13-16,30H,7,9,11-12H2,1-2H3,(H2,33,34,35,36).
What are the key properties of 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 562.63 g/mol, XLogP of 6.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 53491470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).