1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C28H32FN7O3S — CID 67442731

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCN(CCO)CC5)cn4)sc23)c(F)c1)NC1CC1
InChIInChI=1S/C28H32FN7O3S/c29-21-15-20(33-28(38)32-19-1-2-19)3-4-24(21)39-25-5-6-30-22-16-26(40-27(22)25)23-17-36(18-31-23)12-11-34-7-9-35(10-8-34)13-14-37/h3-6,15-19,37H,1-2,7-14H2,(H2,32,33,38)
InChIKeyLCESFTIYBYNPLI-UHFFFAOYSA-N
MW565.68 g/mol
LogP3.98
Rot. Bonds10

About 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 67442731) has the molecular formula C28H32FN7O3S and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
PubChem CID67442731
Molecular FormulaC28H32FN7O3S
Molecular Weight565.68 g/mol
Exact Mass565.23
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCN(CCO)CC5)cn4)sc23)c(F)c1)NC1CC1
InChIInChI=1S/C28H32FN7O3S/c29-21-15-20(33-28(38)32-19-1-2-19)3-4-24(21)39-25-5-6-30-22-16-26(40-27(22)25)23-17-36(18-31-23)12-11-34-7-9-35(10-8-34)13-14-37/h3-6,15-19,37H,1-2,7-14H2,(H2,32,33,38)
InChIKeyLCESFTIYBYNPLI-UHFFFAOYSA-N
XLogP3.98
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 67442731) is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCN(CCO)CC5)cn4)sc23)c(F)c1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The InChIKey is LCESFTIYBYNPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3S/c29-21-15-20(33-28(38)32-19-1-2-19)3-4-24(21)39-25-5-6-30-22-16-26(40-27(22)25)23-17-36(18-31-23)12-11-34-7-9-35(10-8-34)13-14-37/h3-6,15-19,37H,1-2,7-14H2,(H2,32,33,38).
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 565.68 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 67442731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).