N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine

C20H18ClFN6O — CID 88536261

IUPACN-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccnc(F)c1
InChIInChI=1S/C20H18ClFN6O/c1-10-14(21)7-13(18(29-3)16(10)12-4-5-23-15(22)6-12)11(2)28-20-17-19(25-8-24-17)26-9-27-20/h4-9,11H,1-3H3,(H2,24,25,26,27,28)
InChIKeyKAPQJHFHAGVTJW-UHFFFAOYSA-N
MW412.86 g/mol
LogP4.70
Rot. Bonds5

About N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (PubChem CID 88536261) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
PubChem CID88536261
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC NameN-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccnc(F)c1
InChIInChI=1S/C20H18ClFN6O/c1-10-14(21)7-13(18(29-3)16(10)12-4-5-23-15(22)6-12)11(2)28-20-17-19(25-8-24-17)26-9-27-20/h4-9,11H,1-3H3,(H2,24,25,26,27,28)
InChIKeyKAPQJHFHAGVTJW-UHFFFAOYSA-N
XLogP4.70
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (CID 88536261) is N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccnc(F)c1.
What is the InChIKey of N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The InChIKey is KAPQJHFHAGVTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c1-10-14(21)7-13(18(29-3)16(10)12-4-5-23-15(22)6-12)11(2)28-20-17-19(25-8-24-17)26-9-27-20/h4-9,11H,1-3H3,(H2,24,25,26,27,28).
What are the key properties of N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine has a molecular weight of 412.86 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88536261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).