(1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine

C26H26Cl2N6O2 — CID 139429409

IUPAC(1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)cnc1[C@H](C)N
InChIInChI=1S/C26H26Cl2N6O2/c1-13(29)23-25(35-3)33-19(11-31-23)17-9-5-7-15(21(17)27)16-8-6-10-18(22(16)28)20-12-32-24(14(2)30)26(34-20)36-4/h5-14H,29-30H2,1-4H3/t13-,14-/m0/s1
InChIKeyZMPXNLWPOQMCIH-KBPBESRZSA-N
MW525.44 g/mol
LogP5.63
Rot. Bonds7

About (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine

(1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine (PubChem CID 139429409) has the molecular formula C26H26Cl2N6O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine
PubChem CID139429409
Molecular FormulaC26H26Cl2N6O2
Molecular Weight525.44 g/mol
Exact Mass524.15
IUPAC Name(1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)cnc1[C@H](C)N
InChIInChI=1S/C26H26Cl2N6O2/c1-13(29)23-25(35-3)33-19(11-31-23)17-9-5-7-15(21(17)27)16-8-6-10-18(22(16)28)20-12-32-24(14(2)30)26(34-20)36-4/h5-14H,29-30H2,1-4H3/t13-,14-/m0/s1
InChIKeyZMPXNLWPOQMCIH-KBPBESRZSA-N
XLogP5.63
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine?
The IUPAC name of (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine (CID 139429409) is (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine.
What is the SMILES notation for (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine?
The canonical SMILES for (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine is COc1nc(-c2cccc(-c3cccc(-c4cnc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)cnc1[C@H](C)N.
What is the InChIKey of (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine?
The InChIKey is ZMPXNLWPOQMCIH-KBPBESRZSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2/c1-13(29)23-25(35-3)33-19(11-31-23)17-9-5-7-15(21(17)27)16-8-6-10-18(22(16)28)20-12-32-24(14(2)30)26(34-20)36-4/h5-14H,29-30H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine?
(1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine has a molecular weight of 525.44 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]ethanamine is sourced from PubChem (CID 139429409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).