[6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine

C25H23Cl2N5O2 — CID 139429906

IUPAC[6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN)c(OC)n4)c3Cl)c2Cl)ccc1CN
InChIInChI=1S/C25H23Cl2N5O2/c1-33-24-14(11-28)9-10-19(31-24)17-7-3-5-15(22(17)26)16-6-4-8-18(23(16)27)21-13-30-20(12-29)25(32-21)34-2/h3-10,13H,11-12,28-29H2,1-2H3
InChIKeyDHIQSVMXGAOOJD-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.11
Rot. Bonds7

About [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine

[6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine (PubChem CID 139429906) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine
PubChem CID139429906
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name[6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN)c(OC)n4)c3Cl)c2Cl)ccc1CN
InChIInChI=1S/C25H23Cl2N5O2/c1-33-24-14(11-28)9-10-19(31-24)17-7-3-5-15(22(17)26)16-6-4-8-18(23(16)27)21-13-30-20(12-29)25(32-21)34-2/h3-10,13H,11-12,28-29H2,1-2H3
InChIKeyDHIQSVMXGAOOJD-UHFFFAOYSA-N
XLogP5.11
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine?
The IUPAC name of [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine (CID 139429906) is [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine.
What is the SMILES notation for [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine?
The canonical SMILES for [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN)c(OC)n4)c3Cl)c2Cl)ccc1CN.
What is the InChIKey of [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine?
The InChIKey is DHIQSVMXGAOOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c1-33-24-14(11-28)9-10-19(31-24)17-7-3-5-15(22(17)26)16-6-4-8-18(23(16)27)21-13-30-20(12-29)25(32-21)34-2/h3-10,13H,11-12,28-29H2,1-2H3.
What are the key properties of [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine?
[6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine has a molecular weight of 496.40 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[3-[5-(aminomethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methanamine is sourced from PubChem (CID 139429906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).