2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile

C13H8BrN5S — CID 107801722

IUPAC2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1nc(N)nc2sccc12
InChIInChI=1S/C13H8BrN5S/c14-8-2-1-7(6-15)10(5-8)17-11-9-3-4-20-12(9)19-13(16)18-11/h1-5H,(H3,16,17,18,19)
InChIKeyFBGDEFAURCXJFT-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.65
Rot. Bonds2

About 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile

2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile (PubChem CID 107801722) has the molecular formula C13H8BrN5S and a molecular weight of 346.21 g/mol. Its IUPAC name is 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile
PubChem CID107801722
Molecular FormulaC13H8BrN5S
Molecular Weight346.21 g/mol
Exact Mass344.97
IUPAC Name2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1nc(N)nc2sccc12
InChIInChI=1S/C13H8BrN5S/c14-8-2-1-7(6-15)10(5-8)17-11-9-3-4-20-12(9)19-13(16)18-11/h1-5H,(H3,16,17,18,19)
InChIKeyFBGDEFAURCXJFT-UHFFFAOYSA-N
XLogP3.65
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile
CID 107800057
4-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-3-fluorobenzonitrile
CID 103329290
4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
CID 107801777
2-chloro-N-(2,5-dibromophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 103320957
4-N-(2-bromo-3-chlorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103481983
4-N-(2-chloro-4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103323332
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-bromobenzonitrile
CID 107801715
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073
2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
4-N-(2-fluoro-5-methylphenyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103323320
4-bromo-2-[(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 114002825
4-N-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103323664

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile?
The IUPAC name of 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile (CID 107801722) is 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile?
The canonical SMILES for 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile is N#Cc1ccc(Br)cc1Nc1nc(N)nc2sccc12.
What is the InChIKey of 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile?
The InChIKey is FBGDEFAURCXJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN5S/c14-8-2-1-7(6-15)10(5-8)17-11-9-3-4-20-12(9)19-13(16)18-11/h1-5H,(H3,16,17,18,19).
What are the key properties of 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile?
2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile has a molecular weight of 346.21 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile is sourced from PubChem (CID 107801722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).