N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

C35H33FN6O3S — CID 44564667

IUPACN-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
SMILESCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIInChI=1S/C35H33FN6O3S/c1-39-15-17-40(18-16-39)23-24-7-9-25(10-8-24)32-22-29-33(46-32)31(13-14-37-29)45-30-12-11-26(21-28(30)36)38-34(43)42-20-19-41(35(42)44)27-5-3-2-4-6-27/h2-14,21-22H,15-20,23H2,1H3,(H,38,43)
InChIKeyRIXXXEWTJFUQDB-UHFFFAOYSA-N
MW636.75 g/mol
LogP7.12
Rot. Bonds7

About N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (PubChem CID 44564667) has the molecular formula C35H33FN6O3S and a molecular weight of 636.75 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
PubChem CID44564667
Molecular FormulaC35H33FN6O3S
Molecular Weight636.75 g/mol
Exact Mass636.23
IUPAC NameN-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
SMILESCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIInChI=1S/C35H33FN6O3S/c1-39-15-17-40(18-16-39)23-24-7-9-25(10-8-24)32-22-29-33(46-32)31(13-14-37-29)45-30-12-11-26(21-28(30)36)38-34(43)42-20-19-41(35(42)44)27-5-3-2-4-6-27/h2-14,21-22H,15-20,23H2,1H3,(H,38,43)
InChIKeyRIXXXEWTJFUQDB-UHFFFAOYSA-N
XLogP7.12
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide with MolForge

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Related Compounds

Glesatinib
CID 25181472
2-[4-(4-Methylpiperazin-1-ylmethyl)phenyl]-7-[(4-phenoxyphenyl)amino]thieno[3,2-b]pyridine-6-carbonitrile
CID 5330073
Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
3-(3-Fluoro-4-{[2-(pyrrolidin-1-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11671030
N-(4-(2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 16040363
1-(4-(2-(Methylthio)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 24901700
3-(3-Fluoro-4-{[2-(pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709
3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
3-(3-Fluoro-4-{[2-(thiophen-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901713
3-(3-fluoro-4-{[2-(1-methyl-1H-pyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901714
1-Imidazolidinecarboxamide, N-[4-[[2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2-oxo-
CID 16040525

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (CID 44564667) is N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1.
What is the InChIKey of N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The InChIKey is RIXXXEWTJFUQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O3S/c1-39-15-17-40(18-16-39)23-24-7-9-25(10-8-24)32-22-29-33(46-32)31(13-14-37-29)45-30-12-11-26(21-28(30)36)38-34(43)42-20-19-41(35(42)44)27-5-3-2-4-6-27/h2-14,21-22H,15-20,23H2,1H3,(H,38,43).
What are the key properties of N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide has a molecular weight of 636.75 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is sourced from PubChem (CID 44564667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).