tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate

C22H29BrFN5O2 — CID 169213156

IUPACtert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESCn1c(C2=C(F)CC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2c(N)ncnc21
InChIInChI=1S/C22H29BrFN5O2/c1-21(2,3)31-20(30)29-9-7-22(8-10-29)6-5-13(14(24)11-22)17-16(23)15-18(25)26-12-27-19(15)28(17)4/h12H,5-11H2,1-4H3,(H2,25,26,27)
InChIKeyKZHDLGKPTFDWKK-UHFFFAOYSA-N
MW494.41 g/mol
LogP5.19
Rot. Bonds1

About tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate

tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate (PubChem CID 169213156) has the molecular formula C22H29BrFN5O2 and a molecular weight of 494.41 g/mol. Its IUPAC name is tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate
PubChem CID169213156
Molecular FormulaC22H29BrFN5O2
Molecular Weight494.41 g/mol
Exact Mass493.15
IUPAC Nametert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESCn1c(C2=C(F)CC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2c(N)ncnc21
InChIInChI=1S/C22H29BrFN5O2/c1-21(2,3)31-20(30)29-9-7-22(8-10-29)6-5-13(14(24)11-22)17-16(23)15-18(25)26-12-27-19(15)28(17)4/h12H,5-11H2,1-4H3,(H2,25,26,27)
InChIKeyKZHDLGKPTFDWKK-UHFFFAOYSA-N
XLogP5.19
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The IUPAC name of tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate (CID 169213156) is tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The canonical SMILES for tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate is Cn1c(C2=C(F)CC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2c(N)ncnc21.
What is the InChIKey of tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The InChIKey is KZHDLGKPTFDWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFN5O2/c1-21(2,3)31-20(30)29-9-7-22(8-10-29)6-5-13(14(24)11-22)17-16(23)15-18(25)26-12-27-19(15)28(17)4/h12H,5-11H2,1-4H3,(H2,25,26,27).
What are the key properties of tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate has a molecular weight of 494.41 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-10-fluoro-3-azaspiro[5.5]undec-9-ene-3-carboxylate is sourced from PubChem (CID 169213156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).