9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine

C23H31ClFN7O — CID 170200261

IUPAC9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine
SMILESC=C(NCc1ccc(Cl)c(C(C)(C)F)c1)OCCCCn1cnc2c(N)nc(N(C)C)nc21
InChIInChI=1S/C23H31ClFN7O/c1-15(27-13-16-8-9-18(24)17(12-16)23(2,3)25)33-11-7-6-10-32-14-28-19-20(26)29-22(31(4)5)30-21(19)32/h8-9,12,14,27H,1,6-7,10-11,13H2,2-5H3,(H2,26,29,30)
InChIKeyLSEXZWFBVQYMQV-UHFFFAOYSA-N
MW476.00 g/mol
LogP4.39
Rot. Bonds11

About 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine

9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine (PubChem CID 170200261) has the molecular formula C23H31ClFN7O and a molecular weight of 476.00 g/mol. Its IUPAC name is 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine.

Molecular Properties

Compound Name9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine
PubChem CID170200261
Molecular FormulaC23H31ClFN7O
Molecular Weight476.00 g/mol
Exact Mass475.23
IUPAC Name9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine
SMILESC=C(NCc1ccc(Cl)c(C(C)(C)F)c1)OCCCCn1cnc2c(N)nc(N(C)C)nc21
InChIInChI=1S/C23H31ClFN7O/c1-15(27-13-16-8-9-18(24)17(12-16)23(2,3)25)33-11-7-6-10-32-14-28-19-20(26)29-22(31(4)5)30-21(19)32/h8-9,12,14,27H,1,6-7,10-11,13H2,2-5H3,(H2,26,29,30)
InChIKeyLSEXZWFBVQYMQV-UHFFFAOYSA-N
XLogP4.39
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine?
The IUPAC name of 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine (CID 170200261) is 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine.
What is the SMILES notation for 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine?
The canonical SMILES for 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine is C=C(NCc1ccc(Cl)c(C(C)(C)F)c1)OCCCCn1cnc2c(N)nc(N(C)C)nc21.
What is the InChIKey of 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine?
The InChIKey is LSEXZWFBVQYMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN7O/c1-15(27-13-16-8-9-18(24)17(12-16)23(2,3)25)33-11-7-6-10-32-14-28-19-20(26)29-22(31(4)5)30-21(19)32/h8-9,12,14,27H,1,6-7,10-11,13H2,2-5H3,(H2,26,29,30).
What are the key properties of 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine?
9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine has a molecular weight of 476.00 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine is sourced from PubChem (CID 170200261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).