3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile

C13H9ClN6 — CID 134479952

IUPAC3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ncc3c(Cl)nc(N)nc32)c1
InChIInChI=1S/C13H9ClN6/c14-11-10-6-17-20(12(10)19-13(16)18-11)7-9-3-1-2-8(4-9)5-15/h1-4,6H,7H2,(H2,16,18,19)
InChIKeyGZIHNUGJBDHYKT-UHFFFAOYSA-N
MW284.71 g/mol
LogP1.98
Rot. Bonds2

About 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile

3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile (PubChem CID 134479952) has the molecular formula C13H9ClN6 and a molecular weight of 284.71 g/mol. Its IUPAC name is 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile
PubChem CID134479952
Molecular FormulaC13H9ClN6
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ncc3c(Cl)nc(N)nc32)c1
InChIInChI=1S/C13H9ClN6/c14-11-10-6-17-20(12(10)19-13(16)18-11)7-9-3-1-2-8(4-9)5-15/h1-4,6H,7H2,(H2,16,18,19)
InChIKeyGZIHNUGJBDHYKT-UHFFFAOYSA-N
XLogP1.98
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 22015510
3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
CID 75440501
4-chloro-1-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 58878116
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-fluorobenzonitrile
CID 142576114
5-[6-amino-1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
CID 177211539
3-[6-amino-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-5-cyanobenzamide
CID 177211512
4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane
CID 142337445
3-[(6-chloropurin-9-yl)methyl]benzonitrile
CID 14022462
3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
CID 43379093
3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile
CID 59835103
3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 8536688

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile (CID 134479952) is 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2ncc3c(Cl)nc(N)nc32)c1.
What is the InChIKey of 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is GZIHNUGJBDHYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6/c14-11-10-6-17-20(12(10)19-13(16)18-11)7-9-3-1-2-8(4-9)5-15/h1-4,6H,7H2,(H2,16,18,19).
What are the key properties of 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile?
3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 284.71 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 134479952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).