(4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate

C21H25ClFN5O4 — CID 59405357

IUPAC(4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
SMILESCCCCCn1c(=O)n(CCCNC(=O)OCc2ccc(F)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H25ClFN5O4/c1-2-3-4-11-27-17-16(25-19(22)26-17)18(29)28(21(27)31)12-5-10-24-20(30)32-13-14-6-8-15(23)9-7-14/h6-9H,2-5,10-13H2,1H3,(H,24,30)(H,25,26)
InChIKeyPUYVQYRCPQIWTP-UHFFFAOYSA-N
MW465.91 g/mol
LogP3.19
Rot. Bonds10

About (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate

(4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate (PubChem CID 59405357) has the molecular formula C21H25ClFN5O4 and a molecular weight of 465.91 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
PubChem CID59405357
Molecular FormulaC21H25ClFN5O4
Molecular Weight465.91 g/mol
Exact Mass465.16
IUPAC Name(4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
SMILESCCCCCn1c(=O)n(CCCNC(=O)OCc2ccc(F)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H25ClFN5O4/c1-2-3-4-11-27-17-16(25-19(22)26-17)18(29)28(21(27)31)12-5-10-24-20(30)32-13-14-6-8-15(23)9-7-14/h6-9H,2-5,10-13H2,1H3,(H,24,30)(H,25,26)
InChIKeyPUYVQYRCPQIWTP-UHFFFAOYSA-N
XLogP3.19
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
The IUPAC name of (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate (CID 59405357) is (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate is CCCCCn1c(=O)n(CCCNC(=O)OCc2ccc(F)cc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
The InChIKey is PUYVQYRCPQIWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O4/c1-2-3-4-11-27-17-16(25-19(22)26-17)18(29)28(21(27)31)12-5-10-24-20(30)32-13-14-6-8-15(23)9-7-14/h6-9H,2-5,10-13H2,1H3,(H,24,30)(H,25,26).
What are the key properties of (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
(4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate has a molecular weight of 465.91 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate is sourced from PubChem (CID 59405357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).