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

C25H25N11O — CID 171406467

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

6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-(2-oxoethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 171406467) has the molecular formula C25H25N11O and a molecular weight of 495.55 g/mol. Its IUPAC name is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-(2-oxoethyl)cyclohexyl]triazol-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-[4-(2-oxoethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406467
• Molecular Formula: C25H25N11O
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-(2-oxoethyl)cyclohexyl]triazol-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(C2CCC(CC=O)CC2)nn1
• InChI: InChI=1S/C25H25N11O/c1-15(10-26)31-20-9-23(36-25-19(12-30-36)8-18(11-27)24(28)32-25)29-13-22(20)35-14-21(33-34-35)17-4-2-16(3-5-17)6-7-37/h7-9,12-17H,2-6H2,1H3,(H2,28,32)(H,29,31)/t15-,16?,17?/m1/s1
• InChIKey: NWCWJLMEUFRULD-KLAILNCOSA-N
• XLogP: 3.04
• TPSA: 177.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-(2-oxoethyl)cyclohexyl]triazol-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-[4-(2-oxoethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 171406467) is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-(2-oxoethyl)cyclohexyl]triazol-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-[4-(2-oxoethyl)cyclohexyl]triazol-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-[4-(2-oxoethyl)cyclohexyl]triazol-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(C2CCC(CC=O)CC2)nn1.

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

The InChIKey is NWCWJLMEUFRULD-KLAILNCOSA-N. The full InChI is InChI=1S/C25H25N11O/c1-15(10-26)31-20-9-23(36-25-19(12-30-36)8-18(11-27)24(28)32-25)29-13-22(20)35-14-21(33-34-35)17-4-2-16(3-5-17)6-7-37/h7-9,12-17H,2-6H2,1H3,(H2,28,32)(H,29,31)/t15-,16?,17?/m1/s1.

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

6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-(2-oxoethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 495.55 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-(2-oxoethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).