1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C30H32FN7O5S — CID 25270229

IUPAC1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(-c5ccc(CNCCOCCOCCN)cn5)sc34)c(F)c2)no1
InChIInChI=1S/C30H32FN7O5S/c1-19-14-28(38-43-19)37-30(39)36-21-3-5-25(22(31)15-21)42-26-6-8-34-24-16-27(44-29(24)26)23-4-2-20(18-35-23)17-33-9-11-41-13-12-40-10-7-32/h2-6,8,14-16,18,33H,7,9-13,17,32H2,1H3,(H2,36,37,38,39)
InChIKeyBRJNKEQSFJFUTH-UHFFFAOYSA-N
MW621.70 g/mol
LogP5.31
Rot. Bonds15

About 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 25270229) has the molecular formula C30H32FN7O5S and a molecular weight of 621.70 g/mol. Its IUPAC name is 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID25270229
Molecular FormulaC30H32FN7O5S
Molecular Weight621.70 g/mol
Exact Mass621.22
IUPAC Name1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(-c5ccc(CNCCOCCOCCN)cn5)sc34)c(F)c2)no1
InChIInChI=1S/C30H32FN7O5S/c1-19-14-28(38-43-19)37-30(39)36-21-3-5-25(22(31)15-21)42-26-6-8-34-24-16-27(44-29(24)26)23-4-2-20(18-35-23)17-33-9-11-41-13-12-40-10-7-32/h2-6,8,14-16,18,33H,7,9-13,17,32H2,1H3,(H2,36,37,38,39)
InChIKeyBRJNKEQSFJFUTH-UHFFFAOYSA-N
XLogP5.31
TPSA158.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-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-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 25270229) is 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(-c5ccc(CNCCOCCOCCN)cn5)sc34)c(F)c2)no1.
What is the InChIKey of 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is BRJNKEQSFJFUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O5S/c1-19-14-28(38-43-19)37-30(39)36-21-3-5-25(22(31)15-21)42-26-6-8-34-24-16-27(44-29(24)26)23-4-2-20(18-35-23)17-33-9-11-41-13-12-40-10-7-32/h2-6,8,14-16,18,33H,7,9-13,17,32H2,1H3,(H2,36,37,38,39).
What are the key properties of 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 621.70 g/mol, XLogP of 5.31, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 25270229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).