8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione

C21H28ClN5O2 — CID 143405389

IUPAC8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCCc2ccc(NC)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H28ClN5O2/c1-3-4-6-13-26-18-17(24-20(22)25-18)19(28)27(21(26)29)14-7-5-8-15-9-11-16(23-2)12-10-15/h9-12,23H,3-8,13-14H2,1-2H3,(H,24,25)
InChIKeyUFHLGSDDAYYTEN-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.79
Rot. Bonds10

About 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione

8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione (PubChem CID 143405389) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
PubChem CID143405389
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCCc2ccc(NC)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H28ClN5O2/c1-3-4-6-13-26-18-17(24-20(22)25-18)19(28)27(21(26)29)14-7-5-8-15-9-11-16(23-2)12-10-15/h9-12,23H,3-8,13-14H2,1-2H3,(H,24,25)
InChIKeyUFHLGSDDAYYTEN-UHFFFAOYSA-N
XLogP3.79
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405120
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione
CID 59395525
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887
8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405352
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate
CID 59405278
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
CID 143405412
benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
CID 59405405
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 59405108
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59405329

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione (CID 143405389) is 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(CCCCc2ccc(NC)cc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione?
The InChIKey is UFHLGSDDAYYTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-3-4-6-13-26-18-17(24-20(22)25-18)19(28)27(21(26)29)14-7-5-8-15-9-11-16(23-2)12-10-15/h9-12,23H,3-8,13-14H2,1-2H3,(H,24,25).
What are the key properties of 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione?
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione has a molecular weight of 417.94 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 143405389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).