(E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid

C23H17N5O4 — CID 15136416

IUPAC(E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
SMILESCn1c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc2n(Cc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C23H17N5O4/c1-27-22(31)19-21(28(23(27)32)13-16-4-2-15(12-24)3-5-16)26-20(25-19)17-9-6-14(7-10-17)8-11-18(29)30/h2-11H,13H2,1H3,(H,25,26)(H,29,30)/b11-8+
InChIKeySLOOBSUTBZHBFE-DHZHZOJOSA-N
MW427.42 g/mol
LogP2.11
Rot. Bonds5

About (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid (PubChem CID 15136416) has the molecular formula C23H17N5O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
PubChem CID15136416
Molecular FormulaC23H17N5O4
Molecular Weight427.42 g/mol
Exact Mass427.13
IUPAC Name(E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
SMILESCn1c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc2n(Cc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C23H17N5O4/c1-27-22(31)19-21(28(23(27)32)13-16-4-2-15(12-24)3-5-16)26-20(25-19)17-9-6-14(7-10-17)8-11-18(29)30/h2-11H,13H2,1H3,(H,25,26)(H,29,30)/b11-8+
InChIKeySLOOBSUTBZHBFE-DHZHZOJOSA-N
XLogP2.11
TPSA133.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid 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)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid (CID 15136416) is (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid is Cn1c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc2n(Cc2ccc(C#N)cc2)c1=O.
What is the InChIKey of (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid?
The InChIKey is SLOOBSUTBZHBFE-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H17N5O4/c1-27-22(31)19-21(28(23(27)32)13-16-4-2-15(12-24)3-5-16)26-20(25-19)17-9-6-14(7-10-17)8-11-18(29)30/h2-11H,13H2,1H3,(H,25,26)(H,29,30)/b11-8+.
What are the key properties of (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid has a molecular weight of 427.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-[(4-cyanophenyl)methyl]-1-methyl-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 15136416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).