4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile

C13H10N6 — CID 110875226

IUPAC4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile
SMILESCn1ncc2c(Nc3ccc(C#N)cc3)ncnc21
InChIInChI=1S/C13H10N6/c1-19-13-11(7-17-19)12(15-8-16-13)18-10-4-2-9(6-14)3-5-10/h2-5,7-8H,1H3,(H,15,16,18)
InChIKeyJTSQRYWZNBWYSQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.98
Rot. Bonds2

About 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile

4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile (PubChem CID 110875226) has the molecular formula C13H10N6 and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile
PubChem CID110875226
Molecular FormulaC13H10N6
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile
SMILESCn1ncc2c(Nc3ccc(C#N)cc3)ncnc21
InChIInChI=1S/C13H10N6/c1-19-13-11(7-17-19)12(15-8-16-13)18-10-4-2-9(6-14)3-5-10/h2-5,7-8H,1H3,(H,15,16,18)
InChIKeyJTSQRYWZNBWYSQ-UHFFFAOYSA-N
XLogP1.98
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22590091
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 693338
1-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434849
2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine
CID 4975424
1-methyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 43543834
4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile
CID 125469438
N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110434831
1-ethyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1107332
4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80738325
(2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 25375356
(2R)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 25375365
6-[5-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146074598

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile (CID 110875226) is 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile is Cn1ncc2c(Nc3ccc(C#N)cc3)ncnc21.
What is the InChIKey of 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile?
The InChIKey is JTSQRYWZNBWYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6/c1-19-13-11(7-17-19)12(15-8-16-13)18-10-4-2-9(6-14)3-5-10/h2-5,7-8H,1H3,(H,15,16,18).
What are the key properties of 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile?
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile has a molecular weight of 250.27 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 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 110875226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).