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

C22H21ClFN5O2 — CID 88540899

IUPACN-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1cc(-c2c(C)c(Cl)cc(CCNc3ncnc4nc[nH]c34)c2OC)ccc1F
InChIInChI=1S/C22H21ClFN5O2/c1-12-15(23)8-14(6-7-25-21-19-22(27-10-26-19)29-11-28-21)20(31-3)18(12)13-4-5-16(24)17(9-13)30-2/h4-5,8-11H,6-7H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyLPCSXSXLZFKFEE-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.79
Rot. Bonds7

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

N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (PubChem CID 88540899) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
PubChem CID88540899
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC NameN-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1cc(-c2c(C)c(Cl)cc(CCNc3ncnc4nc[nH]c34)c2OC)ccc1F
InChIInChI=1S/C22H21ClFN5O2/c1-12-15(23)8-14(6-7-25-21-19-22(27-10-26-19)29-11-28-21)20(31-3)18(12)13-4-5-16(24)17(9-13)30-2/h4-5,8-11H,6-7H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyLPCSXSXLZFKFEE-UHFFFAOYSA-N
XLogP4.79
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine with MolForge

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Related Compounds

2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide
CID 88540507
N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
CID 146590543
N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
CID 88540853
N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine
CID 88540414
N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 88540435
N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88540664
5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile
CID 88540381
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide
CID 57380535
N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine
CID 88540327
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536261
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide
CID 88536284
N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536317

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (CID 88540899) is N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is COc1cc(-c2c(C)c(Cl)cc(CCNc3ncnc4nc[nH]c34)c2OC)ccc1F.
What is the InChIKey of N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The InChIKey is LPCSXSXLZFKFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-12-15(23)8-14(6-7-25-21-19-22(27-10-26-19)29-11-28-21)20(31-3)18(12)13-4-5-16(24)17(9-13)30-2/h4-5,8-11H,6-7H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine has a molecular weight of 441.89 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88540899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).