N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide

C25H24BrN7O2 — CID 71153594

IUPACN-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide
SMILESCCCCn1c(=O)nc(N/C(COc2ccc(-c3cccc(C#N)c3)cc2)=N/C)c2[nH]c(Br)nc21
InChIInChI=1S/C25H24BrN7O2/c1-3-4-12-33-23-21(30-24(26)32-23)22(31-25(33)34)29-20(28-2)15-35-19-10-8-17(9-11-19)18-7-5-6-16(13-18)14-27/h5-11,13H,3-4,12,15H2,1-2H3,(H,30,32)(H,28,29,31,34)
InChIKeyXWKRSFVYTPLJDG-UHFFFAOYSA-N
MW534.42 g/mol
LogP4.74
Rot. Bonds8

About N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide

N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide (PubChem CID 71153594) has the molecular formula C25H24BrN7O2 and a molecular weight of 534.42 g/mol. Its IUPAC name is N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide
PubChem CID71153594
Molecular FormulaC25H24BrN7O2
Molecular Weight534.42 g/mol
Exact Mass533.12
IUPAC NameN-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide
SMILESCCCCn1c(=O)nc(N/C(COc2ccc(-c3cccc(C#N)c3)cc2)=N/C)c2[nH]c(Br)nc21
InChIInChI=1S/C25H24BrN7O2/c1-3-4-12-33-23-21(30-24(26)32-23)22(31-25(33)34)29-20(28-2)15-35-19-10-8-17(9-11-19)18-7-5-6-16(13-18)14-27/h5-11,13H,3-4,12,15H2,1-2H3,(H,30,32)(H,28,29,31,34)
InChIKeyXWKRSFVYTPLJDG-UHFFFAOYSA-N
XLogP4.74
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-amino-1-butyl-2-methylimidazol-4-yl)benzonitrile
CID 62226177
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11755364
3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile
CID 123877756
3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile
CID 142248026
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007
N-butyl-2-[6-(3-cyanophenyl)-1-ethyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide
CID 68522516
3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile
CID 142247900
4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 17482311
5-(3-cyanophenyl)-2-propoxybenzoic acid
CID 69110749
2-butyl-6-(4-ethoxyphenyl)-3-oxopyridazine-4-carbonitrile
CID 82447187
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide
CID 15704365
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021

Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide?
The IUPAC name of N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide (CID 71153594) is N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide.
What is the SMILES notation for N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide?
The canonical SMILES for N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide is CCCCn1c(=O)nc(N/C(COc2ccc(-c3cccc(C#N)c3)cc2)=N/C)c2[nH]c(Br)nc21.
What is the InChIKey of N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide?
The InChIKey is XWKRSFVYTPLJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN7O2/c1-3-4-12-33-23-21(30-24(26)32-23)22(31-25(33)34)29-20(28-2)15-35-19-10-8-17(9-11-19)18-7-5-6-16(13-18)14-27/h5-11,13H,3-4,12,15H2,1-2H3,(H,30,32)(H,28,29,31,34).
What are the key properties of N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide?
N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide has a molecular weight of 534.42 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromo-3-butyl-2-oxo-7H-purin-6-yl)-2-[4-(3-cyanophenyl)phenoxy]-N'-methylethanimidamide is sourced from PubChem (CID 71153594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).