5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid

C17H17N5O3 — CID 22390985

IUPAC5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C1Nc2ncnc(N3CCCCC3)c2/C1=C/c1ccc(C(=O)O)[nH]1
InChIInChI=1S/C17H17N5O3/c23-16-11(8-10-4-5-12(20-10)17(24)25)13-14(21-16)18-9-19-15(13)22-6-2-1-3-7-22/h4-5,8-9,20H,1-3,6-7H2,(H,24,25)(H,18,19,21,23)/b11-8-
InChIKeyLZHHMSWHSOGUIQ-FLIBITNWSA-N
MW339.36 g/mol
LogP1.99
Rot. Bonds3

About 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid

5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 22390985) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
PubChem CID22390985
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C1Nc2ncnc(N3CCCCC3)c2/C1=C/c1ccc(C(=O)O)[nH]1
InChIInChI=1S/C17H17N5O3/c23-16-11(8-10-4-5-12(20-10)17(24)25)13-14(21-16)18-9-19-15(13)22-6-2-1-3-7-22/h4-5,8-9,20H,1-3,6-7H2,(H,24,25)(H,18,19,21,23)/b11-8-
InChIKeyLZHHMSWHSOGUIQ-FLIBITNWSA-N
XLogP1.99
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
CID 22390953
4-(azetidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 122462502
methyl 2-[4,6-di(piperidin-1-yl)pyrimidin-5-yl]acetate
CID 75443190
4-(azepan-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid
CID 53213452
5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24892480
piperidin-1-yl-(4-pyrrolidin-1-ylquinazolin-6-yl)methanone
CID 71842473
7-(benzenesulfonyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 175304923
4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 66607073
(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 5329239
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
3-pyrrolidin-1-ylpyridazine-4-carboxylic acid
CID 80517688
N'-[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19137910

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid (CID 22390985) is 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid is O=C1Nc2ncnc(N3CCCCC3)c2/C1=C/c1ccc(C(=O)O)[nH]1.
What is the InChIKey of 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is LZHHMSWHSOGUIQ-FLIBITNWSA-N. The full InChI is InChI=1S/C17H17N5O3/c23-16-11(8-10-4-5-12(20-10)17(24)25)13-14(21-16)18-9-19-15(13)22-6-2-1-3-7-22/h4-5,8-9,20H,1-3,6-7H2,(H,24,25)(H,18,19,21,23)/b11-8-.
What are the key properties of 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(6-oxo-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22390985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).