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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).