(E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C16H20N4O5 — CID 6449457

IUPAC(E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1C(=O)Cc2cnc(N3CCCCC3)nc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H16N4O.C4H4O4/c1-15-10(17)7-9-8-13-12(14-11(9)15)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h8H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIHLIKBAZKLZHMJ-WLHGVMLRSA-N
MW348.36 g/mol
LogP0.70
Rot. Bonds3

About (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

(E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 6449457) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID6449457
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name(E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1C(=O)Cc2cnc(N3CCCCC3)nc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H16N4O.C4H4O4/c1-15-10(17)7-9-8-13-12(14-11(9)15)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h8H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIHLIKBAZKLZHMJ-WLHGVMLRSA-N
XLogP0.70
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 6449457) is (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CN1C(=O)Cc2cnc(N3CCCCC3)nc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is IHLIKBAZKLZHMJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H16N4O.C4H4O4/c1-15-10(17)7-9-8-13-12(14-11(9)15)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h8H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
(E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 348.36 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 6449457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).