ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate

C41H55N9O4 — CID 169226183

About ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate

ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate (PubChem CID 169226183) has the molecular formula C41H55N9O4 and a molecular weight of 737.95 g/mol. Its IUPAC name is ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate
• PubChem CID: 169226183
• Molecular Formula: C41H55N9O4
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.44
• IUPAC Name: ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(C6CCC(CC(=O)OCC)CC6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C41H55N9O4/c1-5-20-49-39(52)34-28-42-40(45-38(34)50(49)36-9-7-8-35(44-36)41(3,4)53)43-30-12-16-32(17-13-30)47-23-25-48(26-24-47)33-18-21-46(22-19-33)31-14-10-29(11-15-31)27-37(51)54-6-2/h5,7-9,12-13,16-17,28-29,31,33,53H,1,6,10-11,14-15,18-27H2,2-4H3,(H,42,43,45)
• InChIKey: AGFOCYGNAMHHPG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 133.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate?

The IUPAC name of ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate (CID 169226183) is ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate?

The canonical SMILES for ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(C6CCC(CC(=O)OCC)CC6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate?

The InChIKey is AGFOCYGNAMHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N9O4/c1-5-20-49-39(52)34-28-42-40(45-38(34)50(49)36-9-7-8-35(44-36)41(3,4)53)43-30-12-16-32(17-13-30)47-23-25-48(26-24-47)33-18-21-46(22-19-33)31-14-10-29(11-15-31)27-37(51)54-6-2/h5,7-9,12-13,16-17,28-29,31,33,53H,1,6,10-11,14-15,18-27H2,2-4H3,(H,42,43,45).

What are the key properties of ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate?

ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate has a molecular weight of 737.95 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[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]piperidin-1-yl]cyclohexyl]acetate is sourced from PubChem (CID 169226183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).