6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine

C28H38N6O2 — CID 11248867

IUPAC6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine
SMILESCCCC(Nc1cncc(-c2ccc(OCCCN3CCN(C)CC3)c(OC)c2)n1)c1cccnc1
InChIInChI=1S/C28H38N6O2/c1-4-7-24(23-8-5-11-29-19-23)31-28-21-30-20-25(32-28)22-9-10-26(27(18-22)35-3)36-17-6-12-34-15-13-33(2)14-16-34/h5,8-11,18-21,24H,4,6-7,12-17H2,1-3H3,(H,31,32)
InChIKeyZZGNJOGYKKOCIM-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.52
Rot. Bonds12

About 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine

6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine (PubChem CID 11248867) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine.

Molecular Properties

Compound Name6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine
PubChem CID11248867
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine
SMILESCCCC(Nc1cncc(-c2ccc(OCCCN3CCN(C)CC3)c(OC)c2)n1)c1cccnc1
InChIInChI=1S/C28H38N6O2/c1-4-7-24(23-8-5-11-29-19-23)31-28-21-30-20-25(32-28)22-9-10-26(27(18-22)35-3)36-17-6-12-34-15-13-33(2)14-16-34/h5,8-11,18-21,24H,4,6-7,12-17H2,1-3H3,(H,31,32)
InChIKeyZZGNJOGYKKOCIM-UHFFFAOYSA-N
XLogP4.52
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine?
The IUPAC name of 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine (CID 11248867) is 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine.
What is the SMILES notation for 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine?
The canonical SMILES for 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine is CCCC(Nc1cncc(-c2ccc(OCCCN3CCN(C)CC3)c(OC)c2)n1)c1cccnc1.
What is the InChIKey of 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine?
The InChIKey is ZZGNJOGYKKOCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-4-7-24(23-8-5-11-29-19-23)31-28-21-30-20-25(32-28)22-9-10-26(27(18-22)35-3)36-17-6-12-34-15-13-33(2)14-16-34/h5,8-11,18-21,24H,4,6-7,12-17H2,1-3H3,(H,31,32).
What are the key properties of 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine?
6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine has a molecular weight of 490.65 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(1-pyridin-3-ylbutyl)pyrazin-2-amine is sourced from PubChem (CID 11248867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).