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

C26H32FN7O2 — CID 171535646

IUPACtert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESCn1c(C2=CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c(-c2ncccn2)c2c(N)nc(F)nc21
InChIInChI=1S/C26H32FN7O2/c1-25(2,3)36-24(35)34-14-10-26(11-15-34)8-6-16(7-9-26)19-17(21-29-12-5-13-30-21)18-20(28)31-23(27)32-22(18)33(19)4/h5-6,12-13H,7-11,14-15H2,1-4H3,(H2,28,31,32)
InChIKeyKKXGKYLAQJGYHS-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.73
Rot. Bonds2

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

tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate (PubChem CID 171535646) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate
PubChem CID171535646
Molecular FormulaC26H32FN7O2
Molecular Weight493.59 g/mol
Exact Mass493.26
IUPAC Nametert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESCn1c(C2=CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c(-c2ncccn2)c2c(N)nc(F)nc21
InChIInChI=1S/C26H32FN7O2/c1-25(2,3)36-24(35)34-14-10-26(11-15-34)8-6-16(7-9-26)19-17(21-29-12-5-13-30-21)18-20(28)31-23(27)32-22(18)33(19)4/h5-6,12-13H,7-11,14-15H2,1-4H3,(H2,28,31,32)
InChIKeyKKXGKYLAQJGYHS-UHFFFAOYSA-N
XLogP4.73
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
1-[9-(4-amino-7-methyl-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
CID 169213124
1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
CID 169213258
tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 171535644
tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 71519345
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal
CID 174106892
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155287903
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167205373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The IUPAC name of tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate (CID 171535646) is tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The canonical SMILES for tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate is Cn1c(C2=CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)c(-c2ncccn2)c2c(N)nc(F)nc21.
What is the InChIKey of tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The InChIKey is KKXGKYLAQJGYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O2/c1-25(2,3)36-24(35)34-14-10-26(11-15-34)8-6-16(7-9-26)19-17(21-29-12-5-13-30-21)18-20(28)31-23(27)32-22(18)33(19)4/h5-6,12-13H,7-11,14-15H2,1-4H3,(H2,28,31,32).
What are the key properties of tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate is sourced from PubChem (CID 171535646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).