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

C40H45N15O2 — CID 171406697

About 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]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-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 171406697) has the molecular formula C40H45N15O2 and a molecular weight of 767.90 g/mol. Its IUPAC name is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]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-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406697
• Molecular Formula: C40H45N15O2
• Molecular Weight: 767.90 g/mol
• Exact Mass: 767.39
• IUPAC Name: 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]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(CCN3CCN(c4ccc([C@@]5(C)CCC(=O)NC5=O)cn4)CC3)CC2)nn1
• InChI: InChI=1S/C40H45N15O2/c1-25(19-41)47-31-18-35(55-38-29(21-46-55)17-28(20-42)37(43)49-38)45-23-33(31)54-24-32(50-51-54)27-5-3-26(4-6-27)10-12-52-13-15-53(16-14-52)34-8-7-30(22-44-34)40(2)11-9-36(56)48-39(40)57/h7-8,17-18,21-27H,3-6,9-16H2,1-2H3,(H2,43,49)(H,45,47)(H,48,56,57)/t25-,26?,27?,40-/m1/s1
• InChIKey: MWJXONUWTXTVAA-XYVNGKRBSA-N
• XLogP: 3.75
• TPSA: 225.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.90
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]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-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 171406697) is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]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-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]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-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]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(CCN3CCN(c4ccc([C@@]5(C)CCC(=O)NC5=O)cn4)CC3)CC2)nn1.

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

The InChIKey is MWJXONUWTXTVAA-XYVNGKRBSA-N. The full InChI is InChI=1S/C40H45N15O2/c1-25(19-41)47-31-18-35(55-38-29(21-46-55)17-28(20-42)37(43)49-38)45-23-33(31)54-24-32(50-51-54)27-5-3-26(4-6-27)10-12-52-13-15-53(16-14-52)34-8-7-30(22-44-34)40(2)11-9-36(56)48-39(40)57/h7-8,17-18,21-27H,3-6,9-16H2,1-2H3,(H2,43,49)(H,45,47)(H,48,56,57)/t25-,26?,27?,40-/m1/s1.

What are the key properties of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]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-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 767.90 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).