3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile

C18H11BrN6 — CID 24938750

IUPAC3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cnn(-c4ccc(Br)cc4)c3n2)c1
InChIInChI=1S/C18H11BrN6/c19-13-4-6-14(7-5-13)25-18-15(10-22-25)16(21)23-17(24-18)12-3-1-2-11(8-12)9-20/h1-8,10H,(H2,21,23,24)
InChIKeyIEUJWRHDGMLTGD-UHFFFAOYSA-N
MW391.23 g/mol
LogP3.70
Rot. Bonds2

About 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile

3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile (PubChem CID 24938750) has the molecular formula C18H11BrN6 and a molecular weight of 391.23 g/mol. Its IUPAC name is 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile
PubChem CID24938750
Molecular FormulaC18H11BrN6
Molecular Weight391.23 g/mol
Exact Mass390.02
IUPAC Name3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cnn(-c4ccc(Br)cc4)c3n2)c1
InChIInChI=1S/C18H11BrN6/c19-13-4-6-14(7-5-13)25-18-15(10-22-25)16(21)23-17(24-18)12-3-1-2-11(8-12)9-20/h1-8,10H,(H2,21,23,24)
InChIKeyIEUJWRHDGMLTGD-UHFFFAOYSA-N
XLogP3.70
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-amino-6-ethenylthieno[2,3-d]pyrimidin-2-yl)benzonitrile
CID 59278078
3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45278618
3-(4-amino-6-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl)benzonitrile
CID 70901414
2-(3-ethynylphenyl)quinazolin-4-amine
CID 141438841
4-[4-(4-bromophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 156551370
3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile
CID 69072765
3,6-bis(4-bromophenyl)-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 11656654
3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile
CID 66694907
1-(4-bromophenyl)-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-amine
CID 25136183
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
3-[6-(3-aminophenyl)indazol-1-yl]benzonitrile
CID 118664208
3-(4-amino-5-methylpyrazol-1-yl)benzonitrile
CID 60867380

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile (CID 24938750) is 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3cnn(-c4ccc(Br)cc4)c3n2)c1.
What is the InChIKey of 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is IEUJWRHDGMLTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN6/c19-13-4-6-14(7-5-13)25-18-15(10-22-25)16(21)23-17(24-18)12-3-1-2-11(8-12)9-20/h1-8,10H,(H2,21,23,24).
What are the key properties of 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile?
3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 391.23 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 24938750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).