(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'}

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Related Compounds

(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
CID 6447879
(E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
CID 14425350
3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride
CID 90994102
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
CID 21285790
(E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 157333043
2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid
CID 91174450
(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid
CID 90403855
(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 141267941
3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78918629
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059

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).