methyl 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]cyclohexane-1-carboxylate

C40H52N8O4 — CID 175947225

About methyl 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]cyclohexane-1-carboxylate

methyl 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]cyclohexane-1-carboxylate (PubChem CID 175947225) has the molecular formula C40H52N8O4 and a molecular weight of 708.91 g/mol. Its IUPAC name is methyl 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]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 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]cyclohexane-1-carboxylate
• PubChem CID: 175947225
• Molecular Formula: C40H52N8O4
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.41
• IUPAC Name: methyl 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]cyclohexane-1-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCC(C6CCC(C(=O)OC)CC6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C40H52N8O4/c1-5-21-47-37(49)33-26-41-39(44-36(33)48(47)35-8-6-7-34(43-35)40(2,3)51)42-30-15-19-32(20-16-30)46-24-22-45(23-25-46)31-17-13-28(14-18-31)27-9-11-29(12-10-27)38(50)52-4/h5-8,15-16,19-20,26-29,31,51H,1,9-14,17-18,21-25H2,2-4H3,(H,41,42,44)
• InChIKey: JDFFMCSFCUDKJA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 methyl 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]cyclohexane-1-carboxylate?

The IUPAC name of methyl 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]cyclohexane-1-carboxylate (CID 175947225) is methyl 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]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 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]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 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]cyclohexane-1-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCC(C6CCC(C(=O)OC)CC6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of methyl 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]cyclohexane-1-carboxylate?

The InChIKey is JDFFMCSFCUDKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N8O4/c1-5-21-47-37(49)33-26-41-39(44-36(33)48(47)35-8-6-7-34(43-35)40(2,3)51)42-30-15-19-32(20-16-30)46-24-22-45(23-25-46)31-17-13-28(14-18-31)27-9-11-29(12-10-27)38(50)52-4/h5-8,15-16,19-20,26-29,31,51H,1,9-14,17-18,21-25H2,2-4H3,(H,41,42,44).

What are the key properties of methyl 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]cyclohexane-1-carboxylate?

methyl 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]cyclohexane-1-carboxylate has a molecular weight of 708.91 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]cyclohexane-1-carboxylate is sourced from PubChem (CID 175947225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).