N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide

C33H47ClFN5O8 — CID 153321158

IUPACN-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(=O)n(CCCOCCOCCOCCOCCOCCCCCCCl)c(=O)n(C)c2n1Cc1ccc(F)cc1
InChIInChI=1S/C33H47ClFN5O8/c1-3-28(41)36-32-37-29-30(40(32)25-26-9-11-27(35)12-10-26)38(2)33(43)39(31(29)42)14-8-16-45-18-20-47-22-24-48-23-21-46-19-17-44-15-7-5-4-6-13-34/h3,9-12H,1,4-8,13-25H2,2H3,(H,36,37,41)
InChIKeyPSSSMMLIATWJEU-UHFFFAOYSA-N
MW696.22 g/mol
LogP3.48
Rot. Bonds26

About N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide

N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide (PubChem CID 153321158) has the molecular formula C33H47ClFN5O8 and a molecular weight of 696.22 g/mol. Its IUPAC name is N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide
PubChem CID153321158
Molecular FormulaC33H47ClFN5O8
Molecular Weight696.22 g/mol
Exact Mass695.31
IUPAC NameN-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(=O)n(CCCOCCOCCOCCOCCOCCCCCCCl)c(=O)n(C)c2n1Cc1ccc(F)cc1
InChIInChI=1S/C33H47ClFN5O8/c1-3-28(41)36-32-37-29-30(40(32)25-26-9-11-27(35)12-10-26)38(2)33(43)39(31(29)42)14-8-16-45-18-20-47-22-24-48-23-21-46-19-17-44-15-7-5-4-6-13-34/h3,9-12H,1,4-8,13-25H2,2H3,(H,36,37,41)
InChIKeyPSSSMMLIATWJEU-UHFFFAOYSA-N
XLogP3.48
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide?
The IUPAC name of N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide (CID 153321158) is N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide?
The canonical SMILES for N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(=O)n(CCCOCCOCCOCCOCCOCCCCCCCl)c(=O)n(C)c2n1Cc1ccc(F)cc1.
What is the InChIKey of N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide?
The InChIKey is PSSSMMLIATWJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClFN5O8/c1-3-28(41)36-32-37-29-30(40(32)25-26-9-11-27(35)12-10-26)38(2)33(43)39(31(29)42)14-8-16-45-18-20-47-22-24-48-23-21-46-19-17-44-15-7-5-4-6-13-34/h3,9-12H,1,4-8,13-25H2,2H3,(H,36,37,41).
What are the key properties of N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide?
N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide has a molecular weight of 696.22 g/mol, XLogP of 3.48, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]prop-2-enamide is sourced from PubChem (CID 153321158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).