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

C23H24ClN5O2 — CID 88536317

IUPACN-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCCOc1cccc(-c2c(C)c(Cl)cc(C(C)Nc3ncnc4nc[nH]c34)c2OC)c1
InChIInChI=1S/C23H24ClN5O2/c1-5-31-16-8-6-7-15(9-16)19-13(2)18(24)10-17(21(19)30-4)14(3)29-23-20-22(26-11-25-20)27-12-28-23/h6-12,14H,5H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyYASYYLGSCDHKHV-UHFFFAOYSA-N
MW437.93 g/mol
LogP5.56
Rot. Bonds7

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

N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (PubChem CID 88536317) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
PubChem CID88536317
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC NameN-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCCOc1cccc(-c2c(C)c(Cl)cc(C(C)Nc3ncnc4nc[nH]c34)c2OC)c1
InChIInChI=1S/C23H24ClN5O2/c1-5-31-16-8-6-7-15(9-16)19-13(2)18(24)10-17(21(19)30-4)14(3)29-23-20-22(26-11-25-20)27-12-28-23/h6-12,14H,5H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyYASYYLGSCDHKHV-UHFFFAOYSA-N
XLogP5.56
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (CID 88536317) is N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is CCOc1cccc(-c2c(C)c(Cl)cc(C(C)Nc3ncnc4nc[nH]c34)c2OC)c1.
What is the InChIKey of N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The InChIKey is YASYYLGSCDHKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-5-31-16-8-6-7-15(9-16)19-13(2)18(24)10-17(21(19)30-4)14(3)29-23-20-22(26-11-25-20)27-12-28-23/h6-12,14H,5H2,1-4H3,(H2,25,26,27,28,29).
What are the key properties of N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine has a molecular weight of 437.93 g/mol, XLogP of 5.56, 7 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-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88536317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).