tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate

C17H23N5O2 — CID 57477280

IUPACtert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C17H23N5O2/c1-16(2,3)24-15(23)22-9-8-21(10-17(22)5-6-17)14-12-4-7-18-13(12)19-11-20-14/h4,7,11H,5-6,8-10H2,1-3H3,(H,18,19,20)
InChIKeyXPJUNAXUEPQKNA-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 57477280) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID57477280
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Nametert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C17H23N5O2/c1-16(2,3)24-15(23)22-9-8-21(10-17(22)5-6-17)14-12-4-7-18-13(12)19-11-20-14/h4,7,11H,5-6,8-10H2,1-3H3,(H,18,19,20)
InChIKeyXPJUNAXUEPQKNA-UHFFFAOYSA-N
XLogP2.55
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate with MolForge

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Related Compounds

[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 141290904
1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile
CID 57477363
(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123344595
(3-hydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123709955
2-(4-chlorophenoxy)-1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 121342032
5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile
CID 57477383
2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone
CID 58293327
1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 66898326
1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide
CID 66899190
4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile
CID 66898652
3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide
CID 57477514
N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide
CID 87191937

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 57477280) is tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is XPJUNAXUEPQKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-16(2,3)24-15(23)22-9-8-21(10-17(22)5-6-17)14-12-4-7-18-13(12)19-11-20-14/h4,7,11H,5-6,8-10H2,1-3H3,(H,18,19,20).
What are the key properties of tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 57477280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).