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

C30H31FN6O4S — CID 25269207

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4F)c3s2)nc1
InChIInChI=1S/C30H31FN6O4S/c1-30(2,3)26-15-27(37-41-26)36-29(38)35-19-6-8-23(20(31)13-19)40-24-9-10-33-22-14-25(42-28(22)24)21-7-5-18(17-34-21)16-32-11-12-39-4/h5-10,13-15,17,32H,11-12,16H2,1-4H3,(H2,35,36,37,38)
InChIKeyOAECBNCYGSFDIS-UHFFFAOYSA-N
MW590.68 g/mol
LogP6.96
Rot. Bonds10

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 25269207) has the molecular formula C30H31FN6O4S and a molecular weight of 590.68 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
PubChem CID25269207
Molecular FormulaC30H31FN6O4S
Molecular Weight590.68 g/mol
Exact Mass590.21
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4F)c3s2)nc1
InChIInChI=1S/C30H31FN6O4S/c1-30(2,3)26-15-27(37-41-26)36-29(38)35-19-6-8-23(20(31)13-19)40-24-9-10-33-22-14-25(42-28(22)24)21-7-5-18(17-34-21)16-32-11-12-39-4/h5-10,13-15,17,32H,11-12,16H2,1-4H3,(H2,35,36,37,38)
InChIKeyOAECBNCYGSFDIS-UHFFFAOYSA-N
XLogP6.96
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 25269207) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4F)c3s2)nc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The InChIKey is OAECBNCYGSFDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4S/c1-30(2,3)26-15-27(37-41-26)36-29(38)35-19-6-8-23(20(31)13-19)40-24-9-10-33-22-14-25(42-28(22)24)21-7-5-18(17-34-21)16-32-11-12-39-4/h5-10,13-15,17,32H,11-12,16H2,1-4H3,(H2,35,36,37,38).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 590.68 g/mol, XLogP of 6.96, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 25269207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).