ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid

C16H22N4O2 — CID 142408683

IUPACethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
SMILESCC.O=C(O)C1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C14H16N4O2.C2H6/c19-13(20)10-2-6-18(7-14(10)3-4-14)12-9-1-5-15-11(9)16-8-17-12;1-2/h1,5,8,10H,2-4,6-7H2,(H,19,20)(H,15,16,17);1-2H3
InChIKeyRGBBZGHZLSBUSF-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.68
Rot. Bonds2

About ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid

ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid (PubChem CID 142408683) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid.

Molecular Properties

Compound Nameethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
PubChem CID142408683
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nameethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
SMILESCC.O=C(O)C1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C14H16N4O2.C2H6/c19-13(20)10-2-6-18(7-14(10)3-4-14)12-9-1-5-15-11(9)16-8-17-12;1-2/h1,5,8,10H,2-4,6-7H2,(H,19,20)(H,15,16,17);1-2H3
InChIKeyRGBBZGHZLSBUSF-UHFFFAOYSA-N
XLogP2.68
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid with MolForge

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Related Compounds

N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289860
(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
CID 135289864
(3,3-difluorocyclobutyl)methyl (8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylate
CID 135303044
N-(2-hydroxy-2-phenylethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173085
N-[(1S)-1-cyclobutyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308928
N-[(2R)-2-cyclopentyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308947
(8S)-N-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135302978
N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289854
N-[(1R)-2-hydroxy-1-pyridin-2-ylethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308920
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-9-oxa-2-azaspiro[5.5]undecan-5-ol
CID 166278978
(8S)-N-[(2R)-3-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 151280982
(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173207

Frequently Asked Questions

What is the IUPAC name of ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
The IUPAC name of ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid (CID 142408683) is ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid.
What is the SMILES notation for ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
The canonical SMILES for ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid is CC.O=C(O)C1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
The InChIKey is RGBBZGHZLSBUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2.C2H6/c19-13(20)10-2-6-18(7-14(10)3-4-14)12-9-1-5-15-11(9)16-8-17-12;1-2/h1,5,8,10H,2-4,6-7H2,(H,19,20)(H,15,16,17);1-2H3.
What are the key properties of ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid has a molecular weight of 302.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid is sourced from PubChem (CID 142408683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).