tert-butyl 2-[2-[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]ethoxymethoxy]acetate

C35H46N8O6 — CID 169226199

IUPACtert-butyl 2-[2-[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]ethoxymethoxy]acetate
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCOCOCC(=O)OC(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C35H46N8O6/c1-7-15-42-32(45)27-22-36-33(39-31(27)43(42)29-10-8-9-28(38-29)35(5,6)46)37-25-11-13-26(14-12-25)41-18-16-40(17-19-41)20-21-47-24-48-23-30(44)49-34(2,3)4/h7-14,22,46H,1,15-21,23-24H2,2-6H3,(H,36,37,39)
InChIKeyVVAUUMVDMCQGLV-UHFFFAOYSA-N
MW674.80 g/mol
LogP3.59
Rot. Bonds14

About tert-butyl 2-[2-[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]ethoxymethoxy]acetate

tert-butyl 2-[2-[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]ethoxymethoxy]acetate (PubChem CID 169226199) has the molecular formula C35H46N8O6 and a molecular weight of 674.80 g/mol. Its IUPAC name is tert-butyl 2-[2-[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]ethoxymethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[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]ethoxymethoxy]acetate
PubChem CID169226199
Molecular FormulaC35H46N8O6
Molecular Weight674.80 g/mol
Exact Mass674.35
IUPAC Nametert-butyl 2-[2-[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]ethoxymethoxy]acetate
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCOCOCC(=O)OC(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C35H46N8O6/c1-7-15-42-32(45)27-22-36-33(39-31(27)43(42)29-10-8-9-28(38-29)35(5,6)46)37-25-11-13-26(14-12-25)41-18-16-40(17-19-41)20-21-47-24-48-23-30(44)49-34(2,3)4/h7-14,22,46H,1,15-21,23-24H2,2-6H3,(H,36,37,39)
InChIKeyVVAUUMVDMCQGLV-UHFFFAOYSA-N
XLogP3.59
TPSA149.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[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]ethoxymethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[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]ethoxymethoxy]acetate (CID 169226199) is tert-butyl 2-[2-[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]ethoxymethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[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]ethoxymethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[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]ethoxymethoxy]acetate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCOCOCC(=O)OC(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of tert-butyl 2-[2-[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]ethoxymethoxy]acetate?
The InChIKey is VVAUUMVDMCQGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O6/c1-7-15-42-32(45)27-22-36-33(39-31(27)43(42)29-10-8-9-28(38-29)35(5,6)46)37-25-11-13-26(14-12-25)41-18-16-40(17-19-41)20-21-47-24-48-23-30(44)49-34(2,3)4/h7-14,22,46H,1,15-21,23-24H2,2-6H3,(H,36,37,39).
What are the key properties of tert-butyl 2-[2-[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]ethoxymethoxy]acetate?
tert-butyl 2-[2-[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]ethoxymethoxy]acetate has a molecular weight of 674.80 g/mol, XLogP of 3.59, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[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]ethoxymethoxy]acetate is sourced from PubChem (CID 169226199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).