4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane

C21H27ClF2N6O3 — CID 145395687

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane
SMILESCC.CCOc1cc(F)c(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c(F)c1
InChIInChI=1S/C19H21ClF2N6O3.C2H6/c1-2-30-11-7-13(21)12(14(22)8-11)9-24-19(29)31-6-4-3-5-28-10-25-15-16(23)26-18(20)27-17(15)28;1-2/h7-8,10H,2-6,9H2,1H3,(H,24,29)(H2,23,26,27);1-2H3
InChIKeyMCWWQOUGRKGMJX-UHFFFAOYSA-N
MW484.94 g/mol
LogP4.47
Rot. Bonds9

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane

4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane (PubChem CID 145395687) has the molecular formula C21H27ClF2N6O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane
PubChem CID145395687
Molecular FormulaC21H27ClF2N6O3
Molecular Weight484.94 g/mol
Exact Mass484.18
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane
SMILESCC.CCOc1cc(F)c(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c(F)c1
InChIInChI=1S/C19H21ClF2N6O3.C2H6/c1-2-30-11-7-13(21)12(14(22)8-11)9-24-19(29)31-6-4-3-5-28-10-25-15-16(23)26-18(20)27-17(15)28;1-2/h7-8,10H,2-6,9H2,1H3,(H,24,29)(H2,23,26,27);1-2H3
InChIKeyMCWWQOUGRKGMJX-UHFFFAOYSA-N
XLogP4.47
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138609682
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
CID 170198156
4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate
CID 157171938
4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 170198231
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
CID 138611615
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
CID 138609662
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate
CID 170202970
4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611466
4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138611751
4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
CID 158847938
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane (CID 145395687) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane is CC.CCOc1cc(F)c(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c(F)c1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane?
The InChIKey is MCWWQOUGRKGMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N6O3.C2H6/c1-2-30-11-7-13(21)12(14(22)8-11)9-24-19(29)31-6-4-3-5-28-10-25-15-16(23)26-18(20)27-17(15)28;1-2/h7-8,10H,2-6,9H2,1H3,(H,24,29)(H2,23,26,27);1-2H3.
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane?
4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane has a molecular weight of 484.94 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane is sourced from PubChem (CID 145395687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).