1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one

C24H19FN6OS — CID 24936974

IUPAC1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
SMILESC#Cc1cnccc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12
InChIInChI=1S/C24H19FN6OS/c1-2-15-13-26-7-6-17(15)18-5-3-4-16-12-20(33-22(16)18)21-19(25)14-29-23(30-21)27-8-10-31-11-9-28-24(31)32/h1,3-7,12-14H,8-11H2,(H,28,32)(H,27,29,30)
InChIKeyJMBIBCQEEKELJI-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.98
Rot. Bonds6

About 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one

1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (PubChem CID 24936974) has the molecular formula C24H19FN6OS and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
PubChem CID24936974
Molecular FormulaC24H19FN6OS
Molecular Weight458.52 g/mol
Exact Mass458.13
IUPAC Name1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
SMILESC#Cc1cnccc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12
InChIInChI=1S/C24H19FN6OS/c1-2-15-13-26-7-6-17(15)18-5-3-4-16-12-20(33-22(16)18)21-19(25)14-29-23(30-21)27-8-10-31-11-9-28-24(31)32/h1,3-7,12-14H,8-11H2,(H,28,32)(H,27,29,30)
InChIKeyJMBIBCQEEKELJI-UHFFFAOYSA-N
XLogP3.98
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
CID 24938010
1-[2-[[4-[7-(2-chloro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
CID 24938008
1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
CID 24936343
2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile
CID 59267437
1-[2-[[5-chloro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
CID 24937882
1-[2-[[4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
CID 91275838
1-[2-[[4-(7-bromo-1-benzothiophen-2-yl)-5-chloropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
CID 66673975
1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
CID 24936455
5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 25120564
5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59272452
5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59272449
4-[7-(5-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332520

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (CID 24936974) is 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is C#Cc1cnccc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12.
What is the InChIKey of 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?
The InChIKey is JMBIBCQEEKELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6OS/c1-2-15-13-26-7-6-17(15)18-5-3-4-16-12-20(33-22(16)18)21-19(25)14-29-23(30-21)27-8-10-31-11-9-28-24(31)32/h1,3-7,12-14H,8-11H2,(H,28,32)(H,27,29,30).
What are the key properties of 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?
1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one has a molecular weight of 458.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[7-(3-ethynyl-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 24936974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).