3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid

C22H27ClFN5O4 — CID 68518919

IUPAC3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid
SMILESCCCCCn1c(=O)n(CCCN(CCc2ccccc2F)C(=O)O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H27ClFN5O4/c1-2-3-6-12-28-18-17(25-20(23)26-18)19(30)29(21(28)31)13-7-11-27(22(32)33)14-10-15-8-4-5-9-16(15)24/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,25,26)(H,32,33)
InChIKeyOJXORUCPLHWKTN-UHFFFAOYSA-N
MW479.94 g/mol
LogP3.48
Rot. Bonds11

About 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid

3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid (PubChem CID 68518919) has the molecular formula C22H27ClFN5O4 and a molecular weight of 479.94 g/mol. Its IUPAC name is 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid
PubChem CID68518919
Molecular FormulaC22H27ClFN5O4
Molecular Weight479.94 g/mol
Exact Mass479.17
IUPAC Name3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid
SMILESCCCCCn1c(=O)n(CCCN(CCc2ccccc2F)C(=O)O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H27ClFN5O4/c1-2-3-6-12-28-18-17(25-20(23)26-18)19(30)29(21(28)31)13-7-11-27(22(32)33)14-10-15-8-4-5-9-16(15)24/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,25,26)(H,32,33)
InChIKeyOJXORUCPLHWKTN-UHFFFAOYSA-N
XLogP3.48
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid?
The IUPAC name of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid (CID 68518919) is 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid?
The canonical SMILES for 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid is CCCCCn1c(=O)n(CCCN(CCc2ccccc2F)C(=O)O)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid?
The InChIKey is OJXORUCPLHWKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5O4/c1-2-3-6-12-28-18-17(25-20(23)26-18)19(30)29(21(28)31)13-7-11-27(22(32)33)14-10-15-8-4-5-9-16(15)24/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,25,26)(H,32,33).
What are the key properties of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid?
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid has a molecular weight of 479.94 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 68518919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).