(2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile

C39H46N14O2 — CID 171406613

About (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile

(2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile (PubChem CID 171406613) has the molecular formula C39H46N14O2 and a molecular weight of 742.89 g/mol. Its IUPAC name is (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile.

Molecular Properties

• Compound Name: (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile
• PubChem CID: 171406613
• Molecular Formula: C39H46N14O2
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.39
• IUPAC Name: (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile
• SMILES: C[C@H](C#N)Nc1cc(-n2ncc3cnc(N)nc32)ncc1-n1cc(C2CCC(CCN3CCN(c4ccc([C@@]5(C)CCC(=O)NC5=O)cc4)CC3)CC2)nn1
• InChI: InChI=1S/C39H46N14O2/c1-25(20-40)45-31-19-34(53-36-28(22-44-53)21-43-38(41)47-36)42-23-33(31)52-24-32(48-49-52)27-5-3-26(4-6-27)12-14-50-15-17-51(18-16-50)30-9-7-29(8-10-30)39(2)13-11-35(54)46-37(39)55/h7-10,19,21-27H,3-6,11-18H2,1-2H3,(H,42,45)(H2,41,43,47)(H,46,54,55)/t25-,26?,27?,39-/m1/s1
• InChIKey: QVYQTQOEIRMRBS-DKDULADPSA-N
• XLogP: 3.88
• TPSA: 201.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile?

The IUPAC name of (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile (CID 171406613) is (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile.

What is the SMILES notation for (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile?

The canonical SMILES for (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile is C[C@H](C#N)Nc1cc(-n2ncc3cnc(N)nc32)ncc1-n1cc(C2CCC(CCN3CCN(c4ccc([C@@]5(C)CCC(=O)NC5=O)cc4)CC3)CC2)nn1.

What is the InChIKey of (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile?

The InChIKey is QVYQTQOEIRMRBS-DKDULADPSA-N. The full InChI is InChI=1S/C39H46N14O2/c1-25(20-40)45-31-19-34(53-36-28(22-44-53)21-43-38(41)47-36)42-23-33(31)52-24-32(48-49-52)27-5-3-26(4-6-27)12-14-50-15-17-51(18-16-50)30-9-7-29(8-10-30)39(2)13-11-35(54)46-37(39)55/h7-10,19,21-27H,3-6,11-18H2,1-2H3,(H,42,45)(H2,41,43,47)(H,46,54,55)/t25-,26?,27?,39-/m1/s1.

What are the key properties of (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile?

(2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile has a molecular weight of 742.89 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-[4-[2-[4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-4-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 171406613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).