N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine

C24H15ClF4N6 — CID 67969248

IUPACN-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)cc(-c2cc(F)nc(F)c2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C24H15ClF4N6/c1-11(34-24-22-23(31-9-30-22)32-10-33-24)17-6-14(25)7-18(12-4-19(28)35-20(29)5-12)21(17)13-2-15(26)8-16(27)3-13/h2-11H,1H3,(H2,30,31,32,33,34)
InChIKeyIDQLJNLGAVZFIZ-UHFFFAOYSA-N
MW498.87 g/mol
LogP6.46
Rot. Bonds5

About N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 67969248) has the molecular formula C24H15ClF4N6 and a molecular weight of 498.87 g/mol. Its IUPAC name is N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine
PubChem CID67969248
Molecular FormulaC24H15ClF4N6
Molecular Weight498.87 g/mol
Exact Mass498.10
IUPAC NameN-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)cc(-c2cc(F)nc(F)c2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C24H15ClF4N6/c1-11(34-24-22-23(31-9-30-22)32-10-33-24)17-6-14(25)7-18(12-4-19(28)35-20(29)5-12)21(17)13-2-15(26)8-16(27)3-13/h2-11H,1H3,(H2,30,31,32,33,34)
InChIKeyIDQLJNLGAVZFIZ-UHFFFAOYSA-N
XLogP6.46
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.87
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536197
N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76599383
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536261
6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50996437
N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide
CID 88536364
N-[1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 67511145
N-[(1R)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine;N-[(1S)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 158562573
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide
CID 57380535
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide
CID 88536284
N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 66632120
8-chloro-7-fluoro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044009
N-[(1S)-1-(2-butyl-7-fluoroquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 56599717

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine (CID 67969248) is N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)cc(-c2cc(F)nc(F)c2)c1-c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is IDQLJNLGAVZFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N6/c1-11(34-24-22-23(31-9-30-22)32-10-33-24)17-6-14(25)7-18(12-4-19(28)35-20(29)5-12)21(17)13-2-15(26)8-16(27)3-13/h2-11H,1H3,(H2,30,31,32,33,34).
What are the key properties of N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 498.87 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 67969248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).