6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile

C23H23N11 — CID 171406434

About 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile

6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 171406434) has the molecular formula C23H23N11 and a molecular weight of 453.51 g/mol. Its IUPAC name is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406434
• Molecular Formula: C23H23N11
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.21
• IUPAC Name: 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
• SMILES: C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1-n1cc(C2CCCCC2)nn1
• InChI: InChI=1S/C23H23N11/c1-14(9-24)29-18-8-21(34-23-17(11-28-34)7-16(10-25)22(26)30-23)27-12-20(18)33-13-19(31-32-33)15-5-3-2-4-6-15/h7-8,11-15H,2-6H2,1H3,(H2,26,30)(H,27,29)/t14-/m1/s1
• InChIKey: WHGGKDKGQXGBFK-CQSZACIVSA-N
• XLogP: 3.22
• TPSA: 159.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?

The IUPAC name of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 171406434) is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile.

What is the SMILES notation for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1-n1cc(C2CCCCC2)nn1.

What is the InChIKey of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?

The InChIKey is WHGGKDKGQXGBFK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23N11/c1-14(9-24)29-18-8-21(34-23-17(11-28-34)7-16(10-25)22(26)30-23)27-12-20(18)33-13-19(31-32-33)15-5-3-2-4-6-15/h7-8,11-15H,2-6H2,1H3,(H2,26,30)(H,27,29)/t14-/m1/s1.

What are the key properties of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?

6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 453.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).