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

C14H12N6O — CID 137268049

IUPAC3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1nc2[nH]ncc2c(=O)[nH]1
InChIInChI=1S/C14H12N6O/c1-20(8-10-4-2-3-9(5-10)6-15)14-17-12-11(7-16-19-12)13(21)18-14/h2-5,7H,8H2,1H3,(H2,16,17,18,19,21)
InChIKeyFAYAJJXSAFJLKC-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.15
Rot. Bonds3

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

3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile (PubChem CID 137268049) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile
PubChem CID137268049
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1nc2[nH]ncc2c(=O)[nH]1
InChIInChI=1S/C14H12N6O/c1-20(8-10-4-2-3-9(5-10)6-15)14-17-12-11(7-16-19-12)13(21)18-14/h2-5,7H,8H2,1H3,(H2,16,17,18,19,21)
InChIKeyFAYAJJXSAFJLKC-UHFFFAOYSA-N
XLogP1.15
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(dimethylamino)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135403384
N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-5-carboxamide
CID 71865976
3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile
CID 137015999
5-amino-N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 61111809
6-[methyl-[2-(2-methylphenoxy)ethyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137261772
3-[[methyl-[6-(methylamino)pyrazin-2-yl]amino]methyl]benzonitrile
CID 80823593
3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 80918950
3-[[(3,5-dichloro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 55025705
6-chloro-N-[(3-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62233483
3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 80823780
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile (CID 137268049) is 3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1nc2[nH]ncc2c(=O)[nH]1.
What is the InChIKey of 3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile?
The InChIKey is FAYAJJXSAFJLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c1-20(8-10-4-2-3-9(5-10)6-15)14-17-12-11(7-16-19-12)13(21)18-14/h2-5,7H,8H2,1H3,(H2,16,17,18,19,21).
What are the key properties of 3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile?
3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile has a molecular weight of 280.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 137268049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).