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

C27H25FN6O4S — CID 25181460

IUPAC1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)on5)cc4F)c3s2)nc1
InChIInChI=1S/C27H25FN6O4S/c1-16-11-25(34-38-16)33-27(35)32-18-4-6-22(19(28)12-18)37-23-7-8-30-21-13-24(39-26(21)23)20-5-3-17(15-31-20)14-29-9-10-36-2/h3-8,11-13,15,29H,9-10,14H2,1-2H3,(H2,32,33,34,35)
InChIKeyUIMCUSONHRWMRI-UHFFFAOYSA-N
MW548.60 g/mol
LogP5.97
Rot. Bonds10

About 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-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-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 25181460) has the molecular formula C27H25FN6O4S and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-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-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID25181460
Molecular FormulaC27H25FN6O4S
Molecular Weight548.60 g/mol
Exact Mass548.16
IUPAC Name1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)on5)cc4F)c3s2)nc1
InChIInChI=1S/C27H25FN6O4S/c1-16-11-25(34-38-16)33-27(35)32-18-4-6-22(19(28)12-18)37-23-7-8-30-21-13-24(39-26(21)23)20-5-3-17(15-31-20)14-29-9-10-36-2/h3-8,11-13,15,29H,9-10,14H2,1-2H3,(H2,32,33,34,35)
InChIKeyUIMCUSONHRWMRI-UHFFFAOYSA-N
XLogP5.97
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 55.97
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-methoxyethylamino)methyl]-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-methoxyethylamino)methyl]-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-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 25181460) is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-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-methoxyethylamino)methyl]-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-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)on5)cc4F)c3s2)nc1.
What is the InChIKey of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is UIMCUSONHRWMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4S/c1-16-11-25(34-38-16)33-27(35)32-18-4-6-22(19(28)12-18)37-23-7-8-30-21-13-24(39-26(21)23)20-5-3-17(15-31-20)14-29-9-10-36-2/h3-8,11-13,15,29H,9-10,14H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-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-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 548.60 g/mol, XLogP of 5.97, 10 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-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 25181460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).