[4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine

C26H24Cl2N4O2 — CID 139430189

IUPAC[4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cnc(CN)c(OC)n4)c3Cl)c2Cl)ccc1CN
InChIInChI=1S/C26H24Cl2N4O2/c1-33-23-11-15(9-10-16(23)12-29)17-5-3-6-18(24(17)27)19-7-4-8-20(25(19)28)22-14-31-21(13-30)26(32-22)34-2/h3-11,14H,12-13,29-30H2,1-2H3
InChIKeyUJKKCVOVHOMDEF-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.72
Rot. Bonds7

About [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine

[4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine (PubChem CID 139430189) has the molecular formula C26H24Cl2N4O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine
PubChem CID139430189
Molecular FormulaC26H24Cl2N4O2
Molecular Weight495.41 g/mol
Exact Mass494.13
IUPAC Name[4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cnc(CN)c(OC)n4)c3Cl)c2Cl)ccc1CN
InChIInChI=1S/C26H24Cl2N4O2/c1-33-23-11-15(9-10-16(23)12-29)17-5-3-6-18(24(17)27)19-7-4-8-20(25(19)28)22-14-31-21(13-30)26(32-22)34-2/h3-11,14H,12-13,29-30H2,1-2H3
InChIKeyUJKKCVOVHOMDEF-UHFFFAOYSA-N
XLogP5.72
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine?
The IUPAC name of [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine (CID 139430189) is [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine.
What is the SMILES notation for [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine?
The canonical SMILES for [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine is COc1cc(-c2cccc(-c3cccc(-c4cnc(CN)c(OC)n4)c3Cl)c2Cl)ccc1CN.
What is the InChIKey of [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine?
The InChIKey is UJKKCVOVHOMDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O2/c1-33-23-11-15(9-10-16(23)12-29)17-5-3-6-18(24(17)27)19-7-4-8-20(25(19)28)22-14-31-21(13-30)26(32-22)34-2/h3-11,14H,12-13,29-30H2,1-2H3.
What are the key properties of [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine?
[4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine has a molecular weight of 495.41 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxyphenyl]methanamine is sourced from PubChem (CID 139430189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).