4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate

C20H24ClFN6O2 — CID 170198156

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
SMILESCC(C)(F)c1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1
InChIInChI=1S/C20H24ClFN6O2/c1-20(2,22)14-7-5-13(6-8-14)11-24-19(29)30-10-4-3-9-28-12-25-15-16(23)26-18(21)27-17(15)28/h5-8,12H,3-4,9-11H2,1-2H3,(H,24,29)(H2,23,26,27)
InChIKeyBUSZJRSVYWCUJQ-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.97
Rot. Bonds8

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate (PubChem CID 170198156) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
PubChem CID170198156
Molecular FormulaC20H24ClFN6O2
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
SMILESCC(C)(F)c1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1
InChIInChI=1S/C20H24ClFN6O2/c1-20(2,22)14-7-5-13(6-8-14)11-24-19(29)30-10-4-3-9-28-12-25-15-16(23)26-18(21)27-17(15)28/h5-8,12H,3-4,9-11H2,1-2H3,(H,24,29)(H2,23,26,27)
InChIKeyBUSZJRSVYWCUJQ-UHFFFAOYSA-N
XLogP3.97
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.97
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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Related Compounds

4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
CID 138609662
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-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138609682
4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate
CID 157171938
4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane
CID 145395687
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-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-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
CID 174111986
4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138611751
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861
4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611646

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate (CID 170198156) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate is CC(C)(F)c1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate?
The InChIKey is BUSZJRSVYWCUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c1-20(2,22)14-7-5-13(6-8-14)11-24-19(29)30-10-4-3-9-28-12-25-15-16(23)26-18(21)27-17(15)28/h5-8,12H,3-4,9-11H2,1-2H3,(H,24,29)(H2,23,26,27).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate has a molecular weight of 434.90 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 170198156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).