[4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate

C38H50N10O4 — CID 170165801

About [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate

[4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate (PubChem CID 170165801) has the molecular formula C38H50N10O4 and a molecular weight of 710.88 g/mol. Its IUPAC name is [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate.

Molecular Properties

• Compound Name: [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate
• PubChem CID: 170165801
• Molecular Formula: C38H50N10O4
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.40
• IUPAC Name: [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCC(N6CCN(OC(C)=O)CC6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C38H50N10O4/c1-5-17-47-36(50)32-26-39-37(42-35(32)48(47)34-8-6-7-33(41-34)38(3,4)51)40-28-9-11-29(12-10-28)43-18-20-44(21-19-43)30-13-15-31(16-14-30)45-22-24-46(25-23-45)52-27(2)49/h5-12,26,30-31,51H,1,13-25H2,2-4H3,(H,39,40,42)
• InChIKey: RLXHGFNTKLKCMX-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 137.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate?

The IUPAC name of [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate (CID 170165801) is [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate.

What is the SMILES notation for [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate?

The canonical SMILES for [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCC(N6CCN(OC(C)=O)CC6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate?

The InChIKey is RLXHGFNTKLKCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N10O4/c1-5-17-47-36(50)32-26-39-37(42-35(32)48(47)34-8-6-7-33(41-34)38(3,4)51)40-28-9-11-29(12-10-28)43-18-20-44(21-19-43)30-13-15-31(16-14-30)45-22-24-46(25-23-45)52-27(2)49/h5-12,26,30-31,51H,1,13-25H2,2-4H3,(H,39,40,42).

What are the key properties of [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate?

[4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate has a molecular weight of 710.88 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]piperazin-1-yl] acetate is sourced from PubChem (CID 170165801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).