(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

C19H19N5O3 — CID 123344595

IUPAC(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESO=C(c1cccc(O)c1O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C19H19N5O3/c25-14-3-1-2-12(15(14)26)18(27)24-9-8-23(10-19(24)5-6-19)17-13-4-7-20-16(13)21-11-22-17/h1-4,7,11,25-26H,5-6,8-10H2,(H,20,21,22)
InChIKeyZQARQGDHRYOVED-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.86
Rot. Bonds2

About (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (PubChem CID 123344595) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
PubChem CID123344595
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESO=C(c1cccc(O)c1O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C19H19N5O3/c25-14-3-1-2-12(15(14)26)18(27)24-9-8-23(10-19(24)5-6-19)17-13-4-7-20-16(13)21-11-22-17/h1-4,7,11,25-26H,5-6,8-10H2,(H,20,21,22)
InChIKeyZQARQGDHRYOVED-UHFFFAOYSA-N
XLogP1.86
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123709955
[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 141290904
CID 123458282
CID 123458282
3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide
CID 57477514
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
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-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile
CID 57477363
5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile
CID 57477383
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
2-(4-chlorophenoxy)-1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 121342032
4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide
CID 57477508
2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid
CID 123654617

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The IUPAC name of (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (CID 123344595) is (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.
What is the SMILES notation for (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The canonical SMILES for (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is O=C(c1cccc(O)c1O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The InChIKey is ZQARQGDHRYOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c25-14-3-1-2-12(15(14)26)18(27)24-9-8-23(10-19(24)5-6-19)17-13-4-7-20-16(13)21-11-22-17/h1-4,7,11,25-26H,5-6,8-10H2,(H,20,21,22).
What are the key properties of (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone has a molecular weight of 365.39 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is sourced from PubChem (CID 123344595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).