tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C36H43FN8O3 — CID 118581206

IUPACtert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(c1cc2ccccn2c1CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C36H43FN8O3/c1-23(45-33-30(32(38)39-22-40-33)31(41-45)24-17-25(37)19-27(46)18-24)28-20-26-7-5-6-12-44(26)29(28)21-42-13-8-36(9-14-42)10-15-43(16-11-36)34(47)48-35(2,3)4/h5-7,12,17-20,22-23,46H,8-11,13-16,21H2,1-4H3,(H2,38,39,40)
InChIKeyFDXUDEYFDCSMSM-UHFFFAOYSA-N
MW654.79 g/mol
LogP6.40
Rot. Bonds5

About tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 118581206) has the molecular formula C36H43FN8O3 and a molecular weight of 654.79 g/mol. Its IUPAC name is tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID118581206
Molecular FormulaC36H43FN8O3
Molecular Weight654.79 g/mol
Exact Mass654.34
IUPAC Nametert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(c1cc2ccccn2c1CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C36H43FN8O3/c1-23(45-33-30(32(38)39-22-40-33)31(41-45)24-17-25(37)19-27(46)18-24)28-20-26-7-5-6-12-44(26)29(28)21-42-13-8-36(9-14-42)10-15-43(16-11-36)34(47)48-35(2,3)4/h5-7,12,17-20,22-23,46H,8-11,13-16,21H2,1-4H3,(H2,38,39,40)
InChIKeyFDXUDEYFDCSMSM-UHFFFAOYSA-N
XLogP6.40
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 118581206) is tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(c1cc2ccccn2c1CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is FDXUDEYFDCSMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN8O3/c1-23(45-33-30(32(38)39-22-40-33)31(41-45)24-17-25(37)19-27(46)18-24)28-20-26-7-5-6-12-44(26)29(28)21-42-13-8-36(9-14-42)10-15-43(16-11-36)34(47)48-35(2,3)4/h5-7,12,17-20,22-23,46H,8-11,13-16,21H2,1-4H3,(H2,38,39,40).
What are the key properties of tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 654.79 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 118581206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).