1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one

C19H17FN6OS — CID 163614227

IUPAC1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one
SMILESO=C(CCCn1ccnc1)c1nc(NCc2cncc(F)c2)nc2ccsc12
InChIInChI=1S/C19H17FN6OS/c20-14-8-13(9-22-11-14)10-23-19-24-15-3-7-28-18(15)17(25-19)16(27)2-1-5-26-6-4-21-12-26/h3-4,6-9,11-12H,1-2,5,10H2,(H,23,24,25)
InChIKeyHIOWFRTXHHHQNX-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.70
Rot. Bonds8

About 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one

1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 163614227) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID163614227
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one
SMILESO=C(CCCn1ccnc1)c1nc(NCc2cncc(F)c2)nc2ccsc12
InChIInChI=1S/C19H17FN6OS/c20-14-8-13(9-22-11-14)10-23-19-24-15-3-7-28-18(15)17(25-19)16(27)2-1-5-26-6-4-21-12-26/h3-4,6-9,11-12H,1-2,5,10H2,(H,23,24,25)
InChIKeyHIOWFRTXHHHQNX-UHFFFAOYSA-N
XLogP3.70
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 142540327
1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one
CID 163527016
N-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 25230103
N-(2-phenylethyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 25230099
(5-chlorothiophen-2-yl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
CID 46883108
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-5-imidazol-1-ylpentan-1-one
CID 58128796
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
(3-aminoazetidin-1-yl)-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540525
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
1-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]-5-imidazol-1-ylpentan-1-one
CID 58128785
2-(5-imidazol-1-ylpentanoyl)-1,3-thiazole-4-carboxamide
CID 18788283

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one (CID 163614227) is 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one is O=C(CCCn1ccnc1)c1nc(NCc2cncc(F)c2)nc2ccsc12.
What is the InChIKey of 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is HIOWFRTXHHHQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS/c20-14-8-13(9-22-11-14)10-23-19-24-15-3-7-28-18(15)17(25-19)16(27)2-1-5-26-6-4-21-12-26/h3-4,6-9,11-12H,1-2,5,10H2,(H,23,24,25).
What are the key properties of 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one?
1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 396.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 163614227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).