1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone

C22H18FN7OS — CID 154023733

IUPAC1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cn(C(C)c3cn(-c4ccccc4F)nn3)c3ncnc(N)c23)s1
InChIInChI=1S/C22H18FN7OS/c1-12(16-10-30(28-27-16)17-6-4-3-5-15(17)23)29-9-14(19-8-7-18(32-19)13(2)31)20-21(24)25-11-26-22(20)29/h3-12H,1-2H3,(H2,24,25,26)
InChIKeyJUYDICNCFHWNOT-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.27
Rot. Bonds5

About 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone

1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone (PubChem CID 154023733) has the molecular formula C22H18FN7OS and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone
PubChem CID154023733
Molecular FormulaC22H18FN7OS
Molecular Weight447.50 g/mol
Exact Mass447.13
IUPAC Name1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cn(C(C)c3cn(-c4ccccc4F)nn3)c3ncnc(N)c23)s1
InChIInChI=1S/C22H18FN7OS/c1-12(16-10-30(28-27-16)17-6-4-3-5-15(17)23)29-9-14(19-8-7-18(32-19)13(2)31)20-21(24)25-11-26-22(20)29/h3-12H,1-2H3,(H2,24,25,26)
InChIKeyJUYDICNCFHWNOT-UHFFFAOYSA-N
XLogP4.27
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

5-cyclopropyl-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518575
4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine
CID 134518737
7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 142354847
7-[(1R)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518679
5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518645
7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134608174
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518795
1-[1-(2-fluorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167487
7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 134518771
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(4-methoxypyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518878
4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidine
CID 134518812
1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane
CID 145169574

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone (CID 154023733) is 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cn(C(C)c3cn(-c4ccccc4F)nn3)c3ncnc(N)c23)s1.
What is the InChIKey of 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone?
The InChIKey is JUYDICNCFHWNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7OS/c1-12(16-10-30(28-27-16)17-6-4-3-5-15(17)23)29-9-14(19-8-7-18(32-19)13(2)31)20-21(24)25-11-26-22(20)29/h3-12H,1-2H3,(H2,24,25,26).
What are the key properties of 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone?
1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone has a molecular weight of 447.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 154023733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).