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

C16H15N5O4 — CID 22390953

IUPAC5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C1Nc2ncnc(N3CCOCC3)c2/C1=C/c1ccc(C(=O)O)[nH]1
InChIInChI=1S/C16H15N5O4/c22-15-10(7-9-1-2-11(19-9)16(23)24)12-13(20-15)17-8-18-14(12)21-3-5-25-6-4-21/h1-2,7-8,19H,3-6H2,(H,23,24)(H,17,18,20,22)/b10-7-
InChIKeyCVUAGOVNFDJAJF-YFHOEESVSA-N
MW341.33 g/mol
LogP0.83
Rot. Bonds3

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

5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 22390953) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
PubChem CID22390953
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C1Nc2ncnc(N3CCOCC3)c2/C1=C/c1ccc(C(=O)O)[nH]1
InChIInChI=1S/C16H15N5O4/c22-15-10(7-9-1-2-11(19-9)16(23)24)12-13(20-15)17-8-18-14(12)21-3-5-25-6-4-21/h1-2,7-8,19H,3-6H2,(H,23,24)(H,17,18,20,22)/b10-7-
InChIKeyCVUAGOVNFDJAJF-YFHOEESVSA-N
XLogP0.83
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid (CID 22390953) is 5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid is O=C1Nc2ncnc(N3CCOCC3)c2/C1=C/c1ccc(C(=O)O)[nH]1.
What is the InChIKey of 5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is CVUAGOVNFDJAJF-YFHOEESVSA-N. The full InChI is InChI=1S/C16H15N5O4/c22-15-10(7-9-1-2-11(19-9)16(23)24)12-13(20-15)17-8-18-14(12)21-3-5-25-6-4-21/h1-2,7-8,19H,3-6H2,(H,23,24)(H,17,18,20,22)/b10-7-.
What are the key properties of 5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 341.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(4-morpholin-4-yl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22390953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).