3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile

C20H16N6 — CID 66559553

IUPAC3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3ncccc23)c1
InChIInChI=1S/C20H16N6/c1-13-9-14(11-21)4-5-16(13)15-6-8-22-19(10-15)24-12-18-17-3-2-7-23-20(17)26-25-18/h2-10H,12H2,1H3,(H,22,24)(H,23,25,26)
InChIKeyCRMHIMZHDACTSU-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.81
Rot. Bonds4

About 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile

3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile (PubChem CID 66559553) has the molecular formula C20H16N6 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile
PubChem CID66559553
Molecular FormulaC20H16N6
Molecular Weight340.39 g/mol
Exact Mass340.14
IUPAC Name3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3ncccc23)c1
InChIInChI=1S/C20H16N6/c1-13-9-14(11-21)4-5-16(13)15-6-8-22-19(10-15)24-12-18-17-3-2-7-23-20(17)26-25-18/h2-10H,12H2,1H3,(H,22,24)(H,23,25,26)
InChIKeyCRMHIMZHDACTSU-UHFFFAOYSA-N
XLogP3.81
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile?
The IUPAC name of 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile (CID 66559553) is 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3ncccc23)c1.
What is the InChIKey of 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile?
The InChIKey is CRMHIMZHDACTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6/c1-13-9-14(11-21)4-5-16(13)15-6-8-22-19(10-15)24-12-18-17-3-2-7-23-20(17)26-25-18/h2-10H,12H2,1H3,(H,22,24)(H,23,25,26).
What are the key properties of 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile?
3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile has a molecular weight of 340.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 66559553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).